Opened 2 years ago

Closed 16 months ago

#10156 closed defect (wontfix)

Various DCD errors

Reported by: chimerax-bug-report@… Owned by: pett
Priority: normal Milestone:
Component: MD/Ensemble Analysis Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        Windows-10-10.0.22631
ChimeraX Version: 1.6.1 (2023-05-09 17:57:07 UTC)
Description
(Describe the actions that caused this problem to occur here)

Log:
UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open C:\Users\HP\Desktop\base4.pdb format pdb

base4.pdb title:  
Crystal structure of A 197-BP palindromic 601L nucleosome In complex with
linker histone H1 [more info...]  
  
Chain information for base4.pdb #1  
---  
Chain | Description  
I | DNA (197-mer)  
J | DNA (197-mer)  
  

> select add #1

6725 atoms, 7543 bonds, 328 residues, 1 model selected  

> coulombic sel

Using Amber 20 recommended default charges and atom types for standard
residues  
Coulombic values for base4.pdb_I SES surface #1.1: minimum, -29.71, mean
-15.33, maximum -4.05  
Coulombic values for base4.pdb_J SES surface #1.2: minimum, -28.67, mean
-15.34, maximum -3.93  
To also show corresponding color key, enter the above coulombic command and
add key true  

> open C:/Users/HP/Desktop/try4.pdb

> select add #2

6818 atoms, 7646 bonds, 329 residues, 4 models selected  

> select subtract #1

93 atoms, 103 bonds, 1 residue, 3 models selected  

> hide #!1 models

> coulombic sel

Using Amber 20 recommended default charges and atom types for standard
residues  
Assigning partial charges to residue UNK (net charge -1) with am1-bcc method  

Atom whose IDATM type has no equivalent Sybyl type: UNK #/? UNK 1 O3 (type: O)  

Running ANTECHAMBER command: D:/UCSF
ChceramX/ChimeraX/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i
C:\Users\HP\AppData\Local\Temp\tmpart8j7ms\ante.in.mol2 -fi mol2 -o
C:\Users\HP\AppData\Local\Temp\tmpart8j7ms\ante.out.mol2 -fo mol2 -c bcc -nc
-1 -j 5 -s 2 -dr n  
(UNK) ``  
(UNK) `Welcome to antechamber 20.0: molecular input file processor.`  
(UNK) ``  
(UNK) `Info: Finished reading file
(C:\Users\HP\AppData\Local\Temp\tmpart8j7ms\ante.in.mol2); atoms read (93),
bonds read (103).`  
(UNK) `Info: Determining atomic numbers from atomic symbols which are case
sensitive.`  
(UNK) `Running: "D:/UCSF ChceramX/ChimeraX/bin/amber20/bin/bondtype" -j part
-i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac`  
(UNK) `bash.exe: warning: could not find /tmp, please create!`  
(UNK) `Warning: For atom (ID: 16, Name: O3) the best APS is not zero.`  
(UNK) ` Bonds involving this atom are frozen.`  
(UNK) ``  
(UNK) ``  
(UNK) `Running: "D:/UCSF ChceramX/ChimeraX/bin/amber20/bin/atomtype" -i
ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff`  
(UNK) `bash.exe: warning: could not find /tmp, please create!`  
(UNK) `Info: Total number of electrons: 386; net charge: -1`  
(UNK) ``  
(UNK) `Running: "D:/UCSF ChceramX/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in
-o sqm.out`  
(UNK) `bash.exe: warning: could not find /tmp, please create!`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 6,
Name: C3).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 6,
Name: C3).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 7,
Name: C4).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 7,
Name: C4).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 8,
Name: H2).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 8,
Name: H2).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 9,
Name: C5).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID: 9,
Name: C5).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
10, Name: C6).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
10, Name: C6).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
11, Name: H3).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
11, Name: H3).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
12, Name: H4).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
12, Name: H4).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
13, Name: C7).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
13, Name: C7).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
14, Name: C8).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
14, Name: C8).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
14, Name: C8).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
15, Name: O3).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
15, Name: O3).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
15, Name: O3).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
16, Name: H5).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
16, Name: H5).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
16, Name: H5).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
18, Name: C10).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
18, Name: C10).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
18, Name: C10).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
18, Name: C10).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
19, Name: C11).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
19, Name: C11).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
19, Name: C11).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
19, Name: C11).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
19, Name: C11).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
20, Name: C12).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
20, Name: C12).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
20, Name: C12).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
21, Name: C13).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
21, Name: C13).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
21, Name: C13).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
21, Name: C13).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
22, Name: C14).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
23, Name: C15).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
23, Name: C15).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
23, Name: C15).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
23, Name: C15).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
24, Name: C16).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
24, Name: C16).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
24, Name: C16).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
24, Name: C16).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
24, Name: C16).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
25, Name: C17).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
26, Name: H6).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
26, Name: H6).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
26, Name: H6).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
26, Name: H6).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
26, Name: H6).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
27, Name: H7).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
27, Name: H7).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
27, Name: H7).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
28, Name: C18).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
28, Name: C18).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
28, Name: C18).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
28, Name: C18).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
28, Name: C18).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
29, Name: H8).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
29, Name: H8).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
29, Name: H8).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
29, Name: H8).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
29, Name: H8).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
30, Name: C19).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
30, Name: C19).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
30, Name: C19).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
30, Name: C19).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
30, Name: C19).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
31, Name: H9).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
31, Name: H9).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
31, Name: H9).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
31, Name: H9).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
31, Name: H9).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
32, Name: C20).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
32, Name: C20).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
32, Name: C20).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
32, Name: C20).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
32, Name: C20).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
33, Name: H10).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
33, Name: H10).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
33, Name: H10).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
33, Name: H10).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
33, Name: H10).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
34, Name: H11).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
35, Name: C21).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
36, Name: C22).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
37, Name: H12).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
38, Name: H13).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
39, Name: H14).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
53, Name: C31).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
55, Name: C33).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
60, Name: H22).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
61, Name: C36).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
62, Name: C37).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
63, Name: C38).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
64, Name: H23).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
65, Name: H24).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
66, Name: C39).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
66, Name: C39).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
66, Name: C39).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
67, Name: C40).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
67, Name: C40).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
67, Name: C40).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
68, Name: H25).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
68, Name: H25).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
68, Name: H25).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
69, Name: C41).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
69, Name: C41).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
69, Name: C41).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
70, Name: C42).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
70, Name: C42).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
70, Name: C42).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
70, Name: C42).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
71, Name: C43).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
71, Name: C43).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
71, Name: C43).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
72, Name: C44).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
72, Name: C44).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
72, Name: C44).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
73, Name: H26).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
73, Name: H26).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
73, Name: H26).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
74, Name: H27).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
74, Name: H27).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
74, Name: H27).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
75, Name: H28).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
75, Name: H28).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
75, Name: H28).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
75, Name: H28).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
76, Name: C45).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
76, Name: C45).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
76, Name: C45).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
76, Name: C45).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
77, Name: H29).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
77, Name: H29).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
77, Name: H29).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
77, Name: H29).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
78, Name: C46).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
78, Name: C46).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
78, Name: C46).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
78, Name: C46).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
79, Name: C47).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
79, Name: C47).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
79, Name: C47).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
79, Name: C47).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
80, Name: C48).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
80, Name: C48).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
80, Name: C48).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
80, Name: C48).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
81, Name: H30).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
81, Name: H30).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
81, Name: H30).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
81, Name: H30).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
82, Name: C49).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
83, Name: C50).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
84, Name: H31).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
85, Name: C51).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
86, Name: C52).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
87, Name: H32).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
88, Name: H33).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
89, Name: C53).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
90, Name: H34).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 25000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 30000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 35000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 40000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
91, Name: H35).`  
(UNK) ` Automatically increasing to 45000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
92, Name: H36).`  
(UNK) ` Automatically increasing to 10000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
92, Name: H36).`  
(UNK) ` Automatically increasing to 15000.`  
(UNK) `Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (ID:
92, Name: H36).`  
(UNK) ` Automatically increasing to 20000.`  
(UNK) ``  
(UNK) `Running: "D:/UCSF ChceramX/ChimeraX/bin/amber20/bin/am1bcc" -i
ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p "D:/UCSF
ChceramX/ChimeraX/bin/amber20/dat/antechamber/BCCPARM.DAT" -s 2 -j 1`  
(UNK) `bash.exe: warning: could not find /tmp, please create!`  
(UNK) ``  
(UNK) `Running: "D:/UCSF ChceramX/ChimeraX/bin/amber20/bin/atomtype" -f ac -p
bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC`  
(UNK) `bash.exe: warning: could not find /tmp, please create!`  
(UNK) ``  
Charges for residue UNK determined  
Coulombic values for try4.pdb_ SES surface #2.1: minimum, -8.70, mean -1.63,
maximum 2.14  
To also show corresponding color key, enter the above coulombic command and
add key true  

> show #!1 models

> hide #!1 models

> show #!1 models

> select add #1

6818 atoms, 7646 bonds, 329 residues, 3 models selected  

> select subtract #2

6725 atoms, 7543 bonds, 328 residues, 4 models selected  

> color (#!1 & sel) dark gray

> select subtract #1

2 models selected  

> select add #2

93 atoms, 103 bonds, 1 residue, 1 model selected  

> ui mousemode right "translate selected models"

> view matrix models #2,1,0,0,88.984,0,1,0,-16.149,0,0,1,14.592

> view matrix models #2,1,0,0,68.23,0,1,0,-10.876,0,0,1,-1.4986

> view matrix models #2,1,0,0,86.048,0,1,0,34.125,0,0,1,29.652

> view matrix models #2,1,0,0,110.1,0,1,0,38.823,0,0,1,29.358

> select clear

Drag select of try4.pdb_ SES surface, 6240 of 14754 triangles, 41 atoms, 46
bonds  

> color (#!2 & sel) red

> select clear

> save E:/2023下半学年研究生课程作业/1.bmp width 1128 height 693 supersample 3

> open E:/2023下半学年研究生课程作业/1.bmp

Expected array size based on DOCK file size is 2345134 which does not agree
with header array size -926003902 or byte swapped header array size 1112395464  
No map chosen to save  

> select add #1

6725 atoms, 7543 bonds, 328 residues, 1 model selected  

> select add #2

6818 atoms, 7646 bonds, 329 residues, 4 models selected  
No map chosen to save  
[Repeated 1 time(s)]

> ui tool show "Model Loops"

No alignments chosen for modeling  

> set bgColor #ffffff00

> ui favorite true "Model Panel"

> distance style decimalPlaces 4

[Repeated 1 time(s)]

> distance style decimalPlaces 3

[Repeated 1 time(s)]

> log metadata #1

Metadata for base4.pdb #1  
---  
Title | Crystal structure of A 197-BP palindromic 601L nucleosome In complex
with linker histone H1  
Citation | Structure and dynamics of A 197 BP nucleosome In complexwith linker
histone H1. PMID: 28475873  
Gene sources | Synthetic construct  
Synthetic construct  
Experimental method | X-ray diffraction  
Resolution | 5.40Å  
  
> log chains #1

Chain information for base4.pdb #1  
---  
Chain | Description  
I | DNA (197-mer)  
J | DNA (197-mer)  
  

> log metadata #2

No models had metadata

> log chains #2

> cofr sel

> select subtract #1

93 atoms, 103 bonds, 1 residue, 4 models selected  

> hide #!1 models

> hide #1.1 models

> hide #1.2 models

> ui tool show "Model Panel"

> ui mousemode right "link markers"

> set bgColor #55007f00

> set bgColor #55000000

> set bgColor #0000ff00

> set bgColor transparent

> ui tool show "Model Panel"

> ui mousemode right rotate

> ui mousemode right "next docked"

> save C:\Users\HP\Desktop\image1.png supersample 3

> open C:/Users/HP/Desktop/image1.png

Opened multi-channel map image1.png as #3, 3 channels, grid size 1692,1039,1,
pixel 1, shown at step 1, values uint8  

> volume #3.1 level 0,0 level 25.5,0.8 level 255,1

> volume #3.1 level 0,0 level 23.61,0.7077 level 255,1

> open C:\Users\HP\Desktop\image1.png format images

Opened multi-channel map image1.png as #4, 3 channels, grid size 1692,1039,1,
pixel 1, shown at step 1, values uint8  

> show #!1 models

> show #1.1 models

> show #1.2 models

> hide #1.1 models

> show #1.1 models

> hide #!3.1 models

> hide #!3 models

> hide #!3.2 models

> hide #!3.3 models

> close #3.1

> close #3.2

> close #3.3

> close #4.1

> close #4.2

> close #4.3

> show #3 models

> ui mousemode right translate

> ui mousemode right "translate selected models"

> view matrix models #2,1,0,0,128.39,0,1,0,86.117,0,0,1,74.656

> view matrix models #2,1,0,0,124.05,0,1,0,88.106,0,0,1,87.439

> select subtract #2

1 model selected  

> select add #2.1

93 atoms, 1 residue, 1 model selected  

> select add #1.2

3434 atoms, 164 residues, 3 models selected  

> select add #1.1

6818 atoms, 329 residues, 4 models selected  

> select add #1

6818 atoms, 7543 bonds, 329 residues, 5 models selected  

> hide #3 models

> hide #4 models

> save C:/Users/HP/Desktop/1.dcd

Models have different number of atoms  

> save C:/Users/HP/Desktop/model.dcd models #1

Traceback (most recent call last):  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\save_command\dialog.py", line 116, in <lambda>  
lambda *args, ses=session: show_save_file_dialog(ses), tool_tip="Save output
file",  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\save_command\dialog.py", line 127, in show_save_file_dialog  
_dlg.display(session, **kw)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\save_command\dialog.py", line 51, in display  
run(session, cmd)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\save_command\cmd.py", line 75, in cmd_save  
Command(session, registry=registry).run(provider_cmd_text, log=log)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\save_command\cmd.py", line 90, in provider_save  
saver_info.save(session, path, **provider_kw)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\\__init__.py", line 140, in save  
write_coords(session, path, "dcd", models)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\write_coords.py", line 15, in write_coords  
dcd = DCDWrite(file_name, DCDAtoms(models[0].atoms))  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 420, in __init__  
'REMARKS DATE: '+time.ctime(time.time())+' CREATED BY USER:
'+os.environ['USER']]  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\os.py", line 679, in __getitem__  
raise KeyError(key) from None  
KeyError: 'USER'  
  
KeyError: 'USER'  
  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\os.py", line 679, in __getitem__  
raise KeyError(key) from None  
  
See log for complete Python traceback.  
  
'Attribute name' field is blank  

> open C:/Users/HP/Desktop/model.dcd

Traceback (most recent call last):  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 119, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 194, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 464, in collated_open  
return remember_data_format()  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 435, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\\__init__.py", line 100, in open  
num_coords = read_coords(session, data, structure_model, md_type,  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\read_coords.py", line 35, in read_coords  
dcd = DCD(file_name)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 169, in __init__  
size = up('i',f.read(cs('i')))[0]  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 111, in
endianFunc  
return struct.unpack(*args)  
struct.error: unpack requires a buffer of 4 bytes  
  
struct.error: unpack requires a buffer of 4 bytes  
  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 111, in
endianFunc  
return struct.unpack(*args)  
  
See log for complete Python traceback.  
  

> open C:/Users/HP/Desktop/model.dcd

Traceback (most recent call last):  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 119, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 194, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 464, in collated_open  
return remember_data_format()  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 435, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\\__init__.py", line 100, in open  
num_coords = read_coords(session, data, structure_model, md_type,  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\read_coords.py", line 35, in read_coords  
dcd = DCD(file_name)  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 169, in __init__  
size = up('i',f.read(cs('i')))[0]  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 111, in
endianFunc  
return struct.unpack(*args)  
struct.error: unpack requires a buffer of 4 bytes  
  
struct.error: unpack requires a buffer of 4 bytes  
  
File "D:\UCSF ChceramX\ChimeraX\bin\lib\site-
packages\chimerax\md_crds\dcd\MDToolsMarch97\md_DCD.py", line 111, in
endianFunc  
return struct.unpack(*args)  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 NVIDIA 529.04
OpenGL renderer: NVIDIA GeForce RTX 4060 Laptop GPU/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.9.11
Locale: zh_CN.cp936
Qt version: PyQt6 6.4.2, Qt 6.4.2
Qt runtime version: 6.4.3
Qt platform: windows

Manufacturer: HP
Model: OMEN by HP Gaming Laptop 16-wf0xxx
OS: Microsoft Windows 11 家庭中文版 (Build 22631)
Memory: 16,858,472,448
MaxProcessMemory: 137,438,953,344
CPU: 20 13th Gen Intel(R) Core(TM) i5-13500HX
OSLanguage: zh-CN

Installed Packages:
    alabaster: 0.7.13
    appdirs: 1.4.4
    asttokens: 2.2.1
    Babel: 2.12.1
    backcall: 0.2.0
    beautifulsoup4: 4.11.2
    blockdiag: 3.0.0
    build: 0.10.0
    certifi: 2023.5.7
    cftime: 1.6.2
    charset-normalizer: 3.1.0
    ChimeraX-AddCharge: 1.5.9.1
    ChimeraX-AddH: 2.2.5
    ChimeraX-AlignmentAlgorithms: 2.0.1
    ChimeraX-AlignmentHdrs: 3.3.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.9.3
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.0.3
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.43.10
    ChimeraX-AtomicLibrary: 10.0.6
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.3.2
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.1.2
    ChimeraX-BondRot: 2.0.1
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.8
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.2.2
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.3.2
    ChimeraX-ChangeChains: 1.0.2
    ChimeraX-CheckWaters: 1.3.1
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.2.4
    ChimeraX-ColorActions: 1.0.3
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.3
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.6.1
    ChimeraX-CoreFormats: 1.1
    ChimeraX-coulombic: 1.4.2
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2
    ChimeraX-DistMonitor: 1.4
    ChimeraX-DockPrep: 1.1.1
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.1.1
    ChimeraX-Hbonds: 2.4
    ChimeraX-Help: 1.2.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-Label: 1.1.7
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.5
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.2
    ChimeraX-Map: 1.1.4
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.0.12
    ChimeraX-MDcrds: 2.6
    ChimeraX-MedicalToolbar: 1.0.2
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.12
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.9
    ChimeraX-ModelPanel: 1.3.7
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.0
    ChimeraX-NRRD: 1.0
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.10.1
    ChimeraX-PDB: 2.7.2
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.2
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1
    ChimeraX-PubChem: 2.1
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.1
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 3.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.1
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.8.3
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.1
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.10.3
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.1.2
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.2.1
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.1
    ChimeraX-Topography: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.28.4
    ChimeraX-uniprot: 2.2.2
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.2
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.1
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.1.3
    comtypes: 1.1.14
    contourpy: 1.0.7
    cxservices: 1.2.2
    cycler: 0.11.0
    Cython: 0.29.33
    debugpy: 1.6.7
    decorator: 5.1.1
    docutils: 0.19
    executing: 1.2.0
    filelock: 3.9.0
    fonttools: 4.39.3
    funcparserlib: 1.0.1
    grako: 3.16.5
    h5py: 3.8.0
    html2text: 2020.1.16
    idna: 3.4
    ihm: 0.35
    imagecodecs: 2022.9.26
    imagesize: 1.4.1
    importlib-metadata: 6.6.0
    ipykernel: 6.21.1
    ipython: 8.10.0
    ipython-genutils: 0.2.0
    ipywidgets: 8.0.6
    jedi: 0.18.2
    Jinja2: 3.1.2
    jupyter-client: 8.0.2
    jupyter-core: 5.3.0
    jupyterlab-widgets: 3.0.7
    kiwisolver: 1.4.4
    line-profiler: 4.0.2
    lxml: 4.9.2
    lz4: 4.3.2
    MarkupSafe: 2.1.2
    matplotlib: 3.6.3
    matplotlib-inline: 0.1.6
    msgpack: 1.0.4
    nest-asyncio: 1.5.6
    netCDF4: 1.6.2
    networkx: 2.8.8
    nibabel: 5.0.1
    nptyping: 2.5.0
    numexpr: 2.8.4
    numpy: 1.23.5
    openvr: 1.23.701
    packaging: 23.1
    ParmEd: 3.4.3
    parso: 0.8.3
    pep517: 0.13.0
    pickleshare: 0.7.5
    Pillow: 9.3.0
    pip: 23.0
    pkginfo: 1.9.6
    platformdirs: 3.5.0
    prompt-toolkit: 3.0.38
    psutil: 5.9.4
    pure-eval: 0.2.2
    pycollada: 0.7.2
    pydicom: 2.3.0
    Pygments: 2.14.0
    pynrrd: 1.0.0
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 3.0.9
    pyproject-hooks: 1.0.0
    PyQt6-commercial: 6.4.2
    PyQt6-Qt6: 6.4.3
    PyQt6-sip: 13.4.1
    PyQt6-WebEngine-commercial: 6.4.0
    PyQt6-WebEngine-Qt6: 6.4.3
    python-dateutil: 2.8.2
    pytz: 2023.3
    pywin32: 305
    pyzmq: 25.0.2
    qtconsole: 5.4.0
    QtPy: 2.3.1
    RandomWords: 0.4.0
    requests: 2.28.2
    scipy: 1.9.3
    setuptools: 67.4.0
    sfftk-rw: 0.7.3
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.4.1
    sphinx: 6.1.3
    sphinx-autodoc-typehints: 1.22
    sphinxcontrib-applehelp: 1.0.4
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.2
    sphinxcontrib-htmlhelp: 2.0.1
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 1.0.3
    sphinxcontrib-serializinghtml: 1.1.5
    stack-data: 0.6.2
    tables: 3.7.0
    tcia-utils: 1.2.0
    tifffile: 2022.10.10
    tinyarray: 1.2.4
    tomli: 2.0.1
    tornado: 6.3.1
    traitlets: 5.9.0
    typing-extensions: 4.5.0
    tzdata: 2023.3
    urllib3: 1.26.15
    wcwidth: 0.2.6
    webcolors: 1.12
    wheel: 0.38.4
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.7
    WMI: 1.5.1
    zipp: 3.15.0

Change History (2)

comment:1 by pett, 2 years ago

Component: UnassignedMD/Ensemble Analysis
Owner: set to pett
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionVarious DCD errors

comment:2 by pett, 16 months ago

Resolution: wontfix
Status: acceptedclosed

After failing to save a DCD, user tries to open that selfsame failed DCD.

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