Opened 19 months ago
Closed 19 months ago
#15027 closed defect (not a bug)
Update atomic bundle
| Reported by: | Owned by: | Eric Pettersen | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Sessions | Version: | |
| Keywords: | Cc: | Greg Couch | |
| 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: 1.7.1 (2024-01-23 01:58:08 UTC)
Description
where to update atomic bundle
Log:
Startup Messages
---
warning | Replacing fetcher for 'pdb_nmr' and format NMRSTAR from NMRSTAR
bundle with that from NMRSTAR bundle
UCSF ChimeraX version: 1.7.1 (2024-01-23)
© 2016-2023 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/interaction.cxs"
> To restore session:
>
> * update Atomic bundle to version 1.56 or newer (have 1.49.1)
>
Unable to restore session: need to update bundle
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/10.pdb"
Summary of feedback from opening D:/Studies/NM_Research/Helix/Cupric
cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
gui-1337438842/gromacs/10.pdb
---
warnings | Ignored bad PDB record found on line 1
REMARK GENERATED BY TRJCONV
Ignored bad PDB record found on line 3
REMARK THIS IS A SIMULATION BOX
10.pdb title:
Title t= 10000.00000 step= 5000000 [more info...]
Chain information for 10.pdb #1
---
Chain | Description
A C E G I K M O | No description available
B D F H J L N P | No description available
Non-standard residues in 10.pdb #1
---
CTHR — (CTHR)
CU — (CU)
NGLN — (NGLN)
NHID — (nhid)
NILE — (nile)
> preset "overall look" "publication 2 (depth-cued)"
Using preset: Overall Look / Publication 2 (Depth-Cued)
Preset expands to these ChimeraX commands:
set bg white
graphics silhouettes f
lighting depthCue t
> preset "overall look" "publication 2 (depth-cued)"
Using preset: Overall Look / Publication 2 (Depth-Cued)
Preset expands to these ChimeraX commands:
set bg white
graphics silhouettes f
lighting depthCue t
> lighting soft
> graphics silhouettes true
> ui tool show "Color Actions"
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100.pdb"
Summary of feedback from opening D:/Studies/NM_Research/Helix/Cupric
cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
gui-1337438842/gromacs/100.pdb
---
warnings | Ignored bad PDB record found on line 1
REMARK GENERATED BY TRJCONV
Ignored bad PDB record found on line 3
REMARK THIS IS A SIMULATION BOX
100.pdb title:
Title t= 100000.00000 step= 50000000 [more info...]
Chain information for 100.pdb #2
---
Chain | Description
A C E G I K M O | No description available
B D F H J L N P | No description available
Non-standard residues in 100.pdb #2
---
CTHR — (CTHR)
CU — (CU)
NGLN — (NGLN)
NHID — (nhid)
NILE — (nile)
> select
17486 atoms, 17534 bonds, 1216 residues, 2 models selected
> ui tool show "Color Actions"
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> color sel cornflower blue
> hide sel atoms
> show sel cartoons
> hide #2 models
> ui mousemode right select
> select clear
[Repeated 1 time(s)]
> cd "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs"
Current working directory is: D:\Studies\NM_Research\Helix\Cupric
cation_insulin\Trial3\insulin_fibril_50mM_cucl2_wo_water\charmm-
gui-1337438842\gromacs
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/50_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> show #2 models
> hide #1 models
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select clear
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> color sel light gray
> select clear
> select ::name="CU"
96 atoms, 96 residues, 2 models selected
> color sel magenta
> select clear
[Repeated 1 time(s)]
> select #2/N:21
15 atoms, 14 bonds, 1 residue, 1 model selected
> select #4/?:21,24,26
Nothing selected
> select clear
> select #4/?:21,24,26
Nothing selected
> select #4/?:21,24,26
Nothing selected
> select #4/?:21
Nothing selected
> show #2 atoms
> undo
> select clear
> select #2/N:21
15 atoms, 14 bonds, 1 residue, 1 model selected
> select #2/N:21,24,26
56 atoms, 55 bonds, 3 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 56 atom styles
> hide sel cartoons
> select clear
> select #2/N:21,24,26
56 atoms, 55 bonds, 3 residues, 1 model selected
> view sel
> select clear
> select #2/N:21,24,26
56 atoms, 55 bonds, 3 residues, 1 model selected
> color sel cornflower blue
> color sel byhetero
> select clear
> select #2/?:56@CU
1 atom, 1 residue, 1 model selected
> style sel sphere
Changed 1 atom style
> style sel stick
Changed 1 atom style
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/21,24,26.png" width 12000 height 7687 supersample 4
> transparentBackground true
> lighting full
> graphics silhouettes false
> graphics silhouettes true
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/21,24,26.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select
17486 atoms, 17534 bonds, 1216 residues, 2 models selected
> view sel
Drag select of 3 atoms, 16 residues
> select clear
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> hide sel & #2 atoms
> select clear
> select #2/E:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select clear
Drag select of 3 residues
> select clear
Drag select of 2 residues
> select #2/E:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
> select #2/E:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select clear
Drag select of 2 atoms, 2 residues, 2 bonds
> show sel cartoons
> hide sel atoms
> select clear
[Repeated 1 time(s)]Drag select of 3 atoms, 2 residues, 2 bonds
> select clear
> select #2/G:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select clear
Drag select of 1 residues
> show sel atoms
> style sel ball
Changed 15 atom styles
> select clear
> select #2/G:18
30 atoms, 28 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 30 atom styles
> select #2@@serial_number=2624
1 atom, 1 residue, 1 model selected
> color sel byhetero
> select #2@@serial_number=2624
1 atom, 1 residue, 1 model selected
> select clear
[Repeated 2 time(s)]Drag select of 3 atoms
> hide sel atoms
Drag select of 2 atoms
> hide sel atoms
> select #2/?:62@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
Drag select of 1 atoms
> hide sel atoms
> select clear
> select #2@@serial_number=3727
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2@@serial_number=3732
1 atom, 1 residue, 1 model selected
> hide sel atoms
Drag select of 2 atoms, 2 bonds
> hide sel atoms
Drag select of 2 atoms, 1 bonds
Drag select of 3 atoms, 2 bonds
> hide sel atoms
> select clear
> select #2@@serial_number=3736
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2@@serial_number=3733
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select clear
> select #2/?:89@CU
1 atom, 1 residue, 1 model selected
> select #2/?:85@CU
1 atom, 1 residue, 1 model selected
> show sel atoms
> select #2/?:59@CU
1 atom, 1 residue, 1 model selected
> show sel atoms
> select clear
> select #2@@serial_number=3712
1 atom, 1 residue, 1 model selected
> color sel byhetero
> color sel cornflower blue
> color sel byhetero
Drag select of 10 atoms, 5 residues, 9 bonds
> color sel byhetero
> color sel cornflower blue target a
> color sel byhetero target a
Drag select of 15 atoms, 11 residues, 13 bonds
> color sel cornflower blue target a
> color sel byhetero target a
> select clear
[Repeated 1 time(s)]Drag select of 11 atoms, 7 residues, 10 bonds
> show sel cartoons
> hide sel atoms
> select #2/G:18
30 atoms, 28 bonds, 2 residues, 1 model selected
> select clear
Drag select of 1 atoms, 1 residues
> show sel atoms
> style sel ball
Changed 15 atom styles
> hide sel cartoons
> select clear
> select #2@@serial_number=3712
1 atom, 1 residue, 1 model selected
> hide sel cartoons
> select clear
> select #2/G:19
21 atoms, 21 bonds, 1 residue, 1 model selected
> hide sel atoms
> hide sel cartoons
> select clear
> undo
[Repeated 2 time(s)]
> select clear
> select #2@@serial_number=3712
1 atom, 1 residue, 1 model selected
Drag select of 17 atoms, 8 residues, 18 bonds
> hide sel cartoons
> show sel cartoons
> select #2@@serial_number=3727
1 atom, 1 residue, 1 model selected
> hide sel cartoons
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/17,17,18.png" width 12000 height 7687 supersample 4
> transparentBackground true
Drag select of 1 atoms
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> hide sel & #2 atoms
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
Drag select of 15 atoms, 7 residues, 13 bonds
> hide sel atoms
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select #2@@serial_number=452
1 atom, 1 residue, 1 model selected
> color sel cornflower blue target a
> color sel light gray target a
> color sel byhetero target c
> color sel cornflower blue target c
> color sel byhetero target c
> color sel cornflower blue target ac
> select clear
Drag select of 7 atoms, 14 residues, 8 bonds
> select clear
Drag select of 9 atoms, 15 residues, 9 bonds
> color sel byhetero target ac
Drag select of 1 residues
Drag select of 3 atoms
> hide sel atoms
Drag select of 1 atoms
> hide sel atoms
Drag select of 1 atoms, 2 residues
> hide sel atoms
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
> select clear
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> color sel cornflower blue target ac
> color sel byhetero target ac
Drag select of 15 atoms, 5 residues, 13 bonds
> hide sel atoms
Drag select of 5 residues
> color sel light gray target ac
> select clear
[Repeated 1 time(s)]
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/6_dative.png" width 12000 height 7687 supersample 4
> transparentBackground true
Drag select of 1 residues
Drag select of 20 atoms, 47 residues, 18 bonds
> select
17486 atoms, 17534 bonds, 1216 residues, 2 models selected
> show sel & #2 atoms
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> hide sel & #2 atoms
> select clear
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> color sel light gray target ac
Drag select of 1 residues
> select clear
Drag select of 1 atoms, 5 residues
> select #2/E:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> select clear
Drag select of 3 residues
> show sel cartoons
> hide sel cartoons
> show sel cartoons
> show sel atoms
Drag select of 1 residues
> undo
[Repeated 1 time(s)]
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> show sel & #2 cartoons
Drag select of 17 atoms, 24 residues, 13 bonds
> hide sel atoms
> select clear
> select #2/G:18
30 atoms, 28 bonds, 2 residues, 1 model selected
> select #2/G:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
> select clear
[Repeated 1 time(s)]
> select #2@@serial_number=3712
1 atom, 1 residue, 1 model selected
> select #2/G:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> hide sel atoms
> select #2/G:18
30 atoms, 28 bonds, 2 residues, 1 model selected
> select #2/G:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
Drag select of 12 atoms, 10 residues, 13 bonds
> hide sel cartoons
> show sel cartoons
> hide sel atoms
> select clear
[Repeated 1 time(s)]Drag select of 1 residues
Drag select of 3 residues
> select clear
[Repeated 1 time(s)]
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> show sel atoms
> style sel ball
Changed 34 atom styles
> select clear
> select #2/?:96@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:100@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:61@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select clear
> select #2/?:71@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
Drag select of 21 atoms, 15 residues, 18 bonds
[Repeated 1 time(s)]
> color sel byhetero target ac
> select clear
[Repeated 1 time(s)]
> select #2/?:68@CU
1 atom, 1 residue, 1 model selected
> color sel magenta target ac
Drag select of 21 atoms, 6 residues, 18 bonds
> select clear
Drag select of 21 atoms, 8 residues, 18 bonds
> color sel cornflower blue target a
> select #2/?:68@CU
1 atom, 1 residue, 1 model selected
> color sel magenta target a
Drag select of 21 atoms, 8 residues, 18 bonds
> color sel byhetero target a
> select #2/?:68@CU
1 atom, 1 residue, 1 model selected
> color sel magenta target a
> select clear
Drag select of 21 atoms, 7 residues, 18 bonds
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> view sel
> select clear
[Repeated 1 time(s)]
> select #2/A:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> style sel stick
Changed 34 atom styles
> select #2/C:17
34 atoms, 32 bonds, 2 residues, 1 model selected
> style sel stick
Changed 34 atom styles
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/6_dative.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select
17486 atoms, 17534 bonds, 1216 residues, 2 models selected
> view sel
Drag select of 6 residues
> select ::name="CU"
96 atoms, 96 residues, 2 models selected
> show sel & #2 atoms
> select clear
Drag select of 2 residues
[Repeated 1 time(s)]Drag select of 3 residues
Drag select of 1 residues
> select clear
> select nucleic-acid
Nothing selected
> select protein
17390 atoms, 17534 bonds, 1120 residues, 2 models selected
> hide sel & #2 atoms
Drag select of 4 atoms, 1 residues
> hide sel atoms
Drag select of 1 atoms, 1 residues
> hide sel atoms
> select #2/A:16
40 atoms, 39 bonds, 2 residues, 1 model selected
> close session
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/interaction.cxs"
> To restore session:
>
> * update Atomic bundle to version 1.56 or newer (have 1.49.1)
>
Unable to restore session: need to update bundle
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100.pdb"
Summary of feedback from opening D:/Studies/NM_Research/Helix/Cupric
cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
gui-1337438842/gromacs/100.pdb
---
warnings | Ignored bad PDB record found on line 1
REMARK GENERATED BY TRJCONV
Ignored bad PDB record found on line 3
REMARK THIS IS A SIMULATION BOX
100.pdb title:
Title t= 100000.00000 step= 50000000 [more info...]
Chain information for 100.pdb #1
---
Chain | Description
A C E G I K M O | No description available
B D F H J L N P | No description available
Non-standard residues in 100.pdb #1
---
CTHR — (CTHR)
CU — (CU)
NGLN — (NGLN)
NHID — (nhid)
NILE — (nile)
> select protein
8695 atoms, 8767 bonds, 560 residues, 1 model selected
> hide sel atoms
> show sel cartoons
> color sel cornflower blue target a
> color sel medium aquamarine target ac
> color sel cornflower blue target ac
> select clear
[Repeated 1 time(s)]
> select ::name="CU"
48 atoms, 48 residues, 1 model selected
> show sel atoms
> style sel stick
Changed 48 atom styles
> color sel magenta target ac
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select ::name="CU"
48 atoms, 48 residues, 1 model selected
> style sel sphere
Changed 48 atom styles
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select ::name="CU"
48 atoms, 48 residues, 1 model selected
> ui tool show "Selection Inspector"
> size sel atomRadius 0.58
Changed 48 atom radii
> size sel atomRadius 0.59
Changed 48 atom radii
> size sel atomRadius 0.6
Changed 48 atom radii
> size sel atomRadius 0.61
Changed 48 atom radii
> size sel atomRadius 0.62
Changed 48 atom radii
> size sel atomRadius 0.63
Changed 48 atom radii
> size sel atomRadius 0.64
Changed 48 atom radii
> size sel atomRadius 0.65
Changed 48 atom radii
> size sel atomRadius 0.66
Changed 48 atom radii
> size sel atomRadius 0.67
Changed 48 atom radii
> size sel atomRadius 0.68
Changed 48 atom radii
> size sel atomRadius 0.69
Changed 48 atom radii
> size sel atomRadius 0.7
Changed 48 atom radii
> size sel atomRadius 0.71
Changed 48 atom radii
> size sel atomRadius 0.72
Changed 48 atom radii
> size sel atomRadius 0.73
Changed 48 atom radii
> size sel atomRadius 0.74
Changed 48 atom radii
> size sel atomRadius 0.75
Changed 48 atom radii
> size sel atomRadius 0.76
Changed 48 atom radii
> size sel atomRadius 0.77
Changed 48 atom radii
> size sel atomRadius 0.78
Changed 48 atom radii
> size sel atomRadius 0.79
Changed 48 atom radii
> size sel atomRadius 0.8
Changed 48 atom radii
> size sel atomRadius 0.81
Changed 48 atom radii
> size sel atomRadius 0.82
Changed 48 atom radii
> size sel atomRadius 0.83
Changed 48 atom radii
> size sel atomRadius 0.84
Changed 48 atom radii
> size sel atomRadius 0.85
Changed 48 atom radii
> size sel atomRadius 0.86
Changed 48 atom radii
> size sel atomRadius 0.87
Changed 48 atom radii
> size sel atomRadius 0.88
Changed 48 atom radii
> size sel atomRadius 0.89
Changed 48 atom radii
> size sel atomRadius 0.9
Changed 48 atom radii
> size sel atomRadius 0.91
Changed 48 atom radii
> size sel atomRadius 0.92
Changed 48 atom radii
> size sel atomRadius 0.93
Changed 48 atom radii
> size sel atomRadius 0.94
Changed 48 atom radii
> size sel atomRadius 0.95
Changed 48 atom radii
> size sel atomRadius 0.96
Changed 48 atom radii
> size sel atomRadius 0.97
Changed 48 atom radii
> size sel atomRadius 0.98
Changed 48 atom radii
> size sel atomRadius 0.99
Changed 48 atom radii
> size sel atomRadius 1
Changed 48 atom radii
> size sel atomRadius 1.01
Changed 48 atom radii
> size sel atomRadius 1.02
Changed 48 atom radii
> size sel atomRadius 1.03
Changed 48 atom radii
> size sel atomRadius 1.04
Changed 48 atom radii
> size sel atomRadius 1.05
Changed 48 atom radii
> size sel atomRadius 1.06
Changed 48 atom radii
> size sel atomRadius 1.07
Changed 48 atom radii
> size sel atomRadius 1.08
Changed 48 atom radii
> size sel atomRadius 1.09
Changed 48 atom radii
> size sel atomRadius 1.1
Changed 48 atom radii
> size sel atomRadius 1.11
Changed 48 atom radii
> size sel atomRadius 1.12
Changed 48 atom radii
> size sel atomRadius 1.13
Changed 48 atom radii
> size sel atomRadius 1.14
Changed 48 atom radii
> size sel atomRadius 1.15
Changed 48 atom radii
> size sel atomRadius 1.16
Changed 48 atom radii
> size sel atomRadius 1.17
Changed 48 atom radii
> size sel atomRadius 1.18
Changed 48 atom radii
> size sel atomRadius 1.19
Changed 48 atom radii
> size sel atomRadius 1.2
Changed 48 atom radii
> size sel atomRadius 1.21
Changed 48 atom radii
> size sel atomRadius 1.22
Changed 48 atom radii
> size sel atomRadius 1.23
Changed 48 atom radii
> size sel atomRadius 1.24
Changed 48 atom radii
> size sel atomRadius 1.25
Changed 48 atom radii
> size sel atomRadius 1.26
Changed 48 atom radii
> size sel atomRadius 1.27
Changed 48 atom radii
> size sel atomRadius 1.28
Changed 48 atom radii
> size sel atomRadius 1.29
Changed 48 atom radii
> size sel atomRadius 1.3
Changed 48 atom radii
> size sel atomRadius 1.31
Changed 48 atom radii
> size sel atomRadius 1.32
Changed 48 atom radii
> size sel atomRadius 1.33
Changed 48 atom radii
> size sel atomRadius 1.34
Changed 48 atom radii
> size sel atomRadius 1.35
Changed 48 atom radii
> size sel atomRadius 1.36
Changed 48 atom radii
> size sel atomRadius 1.37
Changed 48 atom radii
> size sel atomRadius 1.38
Changed 48 atom radii
> size sel atomRadius 1.39
Changed 48 atom radii
> size sel atomRadius 1.4
Changed 48 atom radii
> size sel atomRadius 1.41
Changed 48 atom radii
> size sel atomRadius 1.42
Changed 48 atom radii
> size sel atomRadius 1.43
Changed 48 atom radii
> size sel atomRadius 1.44
Changed 48 atom radii
> size sel atomRadius 1.45
Changed 48 atom radii
> size sel atomRadius 1.46
Changed 48 atom radii
> size sel atomRadius 1.47
Changed 48 atom radii
> size sel atomRadius 1.48
Changed 48 atom radii
> size sel atomRadius 1.49
Changed 48 atom radii
> size sel atomRadius 1.5
Changed 48 atom radii
> size sel atomRadius 1.51
Changed 48 atom radii
> size sel atomRadius 1.52
Changed 48 atom radii
> size sel atomRadius 1.53
Changed 48 atom radii
> size sel atomRadius 1.54
Changed 48 atom radii
> size sel atomRadius 1.55
Changed 48 atom radii
> size sel atomRadius 1.56
Changed 48 atom radii
Drag select of 2 residues
> ui tool show "Selection Inspector"
> size sel atomRadius 1
Changed 31 atom radii
> select ::name="CU"
48 atoms, 48 residues, 1 model selected
> size sel atomRadius 1
Changed 48 atom radii
> select clear
[Repeated 1 time(s)]Drag select of 5 residues
> select clear
> select /?:53@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select /?:90@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:59@CU
Nothing selected
> select #2/?:59@CU
Nothing selected
> graphics silhouettes false
> graphics silhouettes true
> lighting soft
[Repeated 1 time(s)]
> lighting flat
[Repeated 1 time(s)]
> lighting full
> lighting soft
[Repeated 1 time(s)]
> graphics silhouettes false
> graphics silhouettes true
> graphics silhouettes false
> graphics silhouettes true
> cofr frontCenter
> ui tool show "Selection Inspector"
> toolshed show
> lighting full
> graphics silhouettes false
> graphics silhouettes true
> lighting shadows false
> lighting shadows true
> lighting shadows false
> view orient
[Repeated 3 time(s)]
> ui tool show "Side View"
Drag select of 2 atoms, 4 residues
Drag select of 71 residues
> select clear
> ui tool show "Side View"
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100_1.png" width 12000 height 7628 supersample 4
> transparentBackground true
> view orient
> select /?:54@CU
1 atom, 1 residue, 1 model selected
> select ::name="CU"
48 atoms, 48 residues, 1 model selected
> style sel sphere
Changed 48 atom styles
> style sel stick
Changed 48 atom styles
> style sel sphere
Changed 48 atom styles
> style sel sphere
Changed 48 atom styles
> style sel ball
Changed 48 atom styles
> style sel sphere
Changed 48 atom styles
> select clear
> select /?:98@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select /?:61@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select /?:96@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select /?:69@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/100_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/10.pdb"
Summary of feedback from opening D:/Studies/NM_Research/Helix/Cupric
cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
gui-1337438842/gromacs/10.pdb
---
warnings | Ignored bad PDB record found on line 1
REMARK GENERATED BY TRJCONV
Ignored bad PDB record found on line 3
REMARK THIS IS A SIMULATION BOX
10.pdb title:
Title t= 10000.00000 step= 5000000 [more info...]
Chain information for 10.pdb #2
---
Chain | Description
A C E G I K M O | No description available
B D F H J L N P | No description available
Non-standard residues in 10.pdb #2
---
CTHR — (CTHR)
CU — (CU)
NGLN — (NGLN)
NHID — (nhid)
NILE — (nile)
> open "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/step4_input.pdb"
Chain information for step4_input.pdb #3
---
Chain | Description
? | No description available
> select add #1
8743 atoms, 8767 bonds, 608 residues, 1 model selected
> select add #2
17486 atoms, 17534 bonds, 1216 residues, 2 models selected
> select subtract #1
8743 atoms, 8767 bonds, 608 residues, 1 model selected
> select add #3
17871 atoms, 17798 bonds, 1361 residues, 2 models selected
> select protein
26349 atoms, 26565 bonds, 1704 residues, 3 models selected
> hide sel atoms
> show sel cartoons
> ui tool show "Color Actions"
> color sel cornflower blue target ac
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> color sel magenta target ac
> select add #1
8839 atoms, 8767 bonds, 704 residues, 3 models selected
> select subtract #1
96 atoms, 96 residues, 2 models selected
> select add #2
8791 atoms, 8767 bonds, 656 residues, 2 models selected
> select add #3
17871 atoms, 17798 bonds, 1361 residues, 2 models selected
> select subtract #2
9128 atoms, 9031 bonds, 753 residues, 1 model selected
> select subtract #3
Nothing selected
> hide #2 models
> hide #1 models
> hide #3 models
> show #2 models
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> style sel & #2 sphere
Changed 48 atom styles
> select clear
> select #2/?:53@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:65@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:69@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/50_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> select add #2
8743 atoms, 8767 bonds, 608 residues, 1 model selected
> select subtract #2
Nothing selected
> hide #2 models
> show #3 models
> select ::name="CL-"
96 atoms, 96 residues, 1 model selected
> hide sel atoms
> select ::name="K+"
25 atoms, 25 residues, 1 model selected
> hide sel atoms
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> style sel & #3 sphere
Changed 48 atom styles
> show sel & #3 atoms
> style sel & #3 sphere
Changed 48 atom styles
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> select clear
[Repeated 1 time(s)]
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> style sel & #3 stick
Changed 48 atom styles
> style sel & #3 sphere
Changed 48 atom styles
> select clear
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> ui tool show "Selection Inspector"
> size sel atomRadius 2
Changed 144 atom radii
> select clear
> select #3/?:64@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #3/?:61@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #3/?:45@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #3/?:57@CU
1 atom, 1 residue, 1 model selected
> select clear
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/0_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> show #2 models
> hide #3 models
> show #1 models
> hide #2 models
> show #2 models
> hide #1 models
> select ::name="CU"
144 atoms, 144 residues, 3 models selected
> style sel & #2 sphere
Changed 48 atom styles
> ui tool show "Selection Inspector"
> size sel atomRadius 1
Changed 144 atom radii
> select clear
> select #2/?:80@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:98@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:96@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:100@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> select #2/?:75@CU
1 atom, 1 residue, 1 model selected
> hide sel atoms
> save "D:/Studies/NM_Research/Helix/Cupric
> cation_insulin/Trial3/insulin_fibril_50mM_cucl2_wo_water/charmm-
> gui-1337438842/gromacs/50_1.png" width 12000 height 7687 supersample 4
> transparentBackground true
> toolshed show
OpenGL version: 3.3.0 NVIDIA 545.84
OpenGL renderer: NVIDIA GeForce RTX 3050 Laptop GPU/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Python: 3.11.2
Locale: en_IN.cp1252
Qt version: PyQt6 6.3.1, Qt 6.3.1
Qt runtime version: 6.3.2
Qt platform: windows
Manufacturer: LENOVO
Model: 82JW
OS: Microsoft Windows 11 Home Single Language (Build 22631)
Memory: 17,024,741,376
MaxProcessMemory: 137,438,953,344
CPU: 16 AMD Ryzen 7 5800H with Radeon Graphics
OSLanguage: en-US
Installed Packages:
alabaster: 0.7.16
appdirs: 1.4.4
asttokens: 2.4.1
Babel: 2.14.0
backcall: 0.2.0
beautifulsoup4: 4.11.2
blockdiag: 3.0.0
blosc2: 2.0.0
build: 0.10.0
certifi: 2023.11.17
cftime: 1.6.3
charset-normalizer: 3.3.2
ChimeraX-AddCharge: 1.5.13
ChimeraX-AddH: 2.2.5
ChimeraX-AlignmentAlgorithms: 2.0.1
ChimeraX-AlignmentHdrs: 3.4.1
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.12.2
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.1.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.49.1
ChimeraX-AtomicLibrary: 12.1.5
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: 2.0.4
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.10.5
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: 1.1
ChimeraX-CheckWaters: 1.3.2
ChimeraX-ChemGroup: 2.0.1
ChimeraX-Clashes: 2.2.4
ChimeraX-ColorActions: 1.0.3
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.5
ChimeraX-CommandLine: 1.2.5
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.7.1
ChimeraX-CoreFormats: 1.2
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: 1.1.3
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: 1.2.2
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-IUPAC: 1.0
ChimeraX-Label: 1.1.8
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.1.6
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
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: 2.1.2
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.6.1
ChimeraX-MedicalToolbar: 1.0.2
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.12.1
ChimeraX-MMTF: 2.2
ChimeraX-Modeller: 1.5.14
ChimeraX-ModelPanel: 1.4
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0.3
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.1
ChimeraX-NRRD: 1.1
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.13.1
ChimeraX-PDB: 2.7.3
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.4
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: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.1
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.2
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 4.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.2
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.11
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.1.1
ChimeraX-ShowSequences: 1.0.2
ChimeraX-SideView: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.12.4
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: 2.2.2
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1.2
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.33.3
ChimeraX-uniprot: 2.3
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.3.2
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-vrml: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.3
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.1
comtypes: 1.1.14
contourpy: 1.2.0
cxservices: 1.2.2
cycler: 0.12.1
Cython: 0.29.33
debugpy: 1.8.0
decorator: 5.1.1
docutils: 0.19
executing: 2.0.1
filelock: 3.9.0
fonttools: 4.47.2
funcparserlib: 2.0.0a0
glfw: 2.6.4
grako: 3.16.5
h5py: 3.10.0
html2text: 2020.1.16
idna: 3.6
ihm: 0.38
imagecodecs: 2023.9.18
imagesize: 1.4.1
ipykernel: 6.23.2
ipython: 8.14.0
ipython-genutils: 0.2.0
ipywidgets: 8.1.1
jedi: 0.18.2
Jinja2: 3.1.2
jupyter-client: 8.2.0
jupyter-core: 5.7.1
jupyterlab-widgets: 3.0.9
kiwisolver: 1.4.5
line-profiler: 4.0.2
lxml: 4.9.2
lz4: 4.3.2
MarkupSafe: 2.1.4
matplotlib: 3.7.2
matplotlib-inline: 0.1.6
MolecularDynamicsViewer: 1.4
msgpack: 1.0.4
nest-asyncio: 1.6.0
netCDF4: 1.6.2
networkx: 3.1
nibabel: 5.0.1
nptyping: 2.5.0
numexpr: 2.8.8
numpy: 1.25.1
openvr: 1.23.701
packaging: 23.2
ParmEd: 3.4.3
parso: 0.8.3
pep517: 0.13.0
pickleshare: 0.7.5
pillow: 10.2.0
pip: 23.0
pkginfo: 1.9.6
platformdirs: 4.1.0
prompt-toolkit: 3.0.43
psutil: 5.9.5
pure-eval: 0.2.2
py-cpuinfo: 9.0.0
pycollada: 0.7.2
pydicom: 2.3.0
Pygments: 2.16.1
pynrrd: 1.0.0
PyOpenGL: 3.1.7
PyOpenGL-accelerate: 3.1.7
pyopenxr: 1.0.2801
pyparsing: 3.0.9
pyproject-hooks: 1.0.0
PyQt6-commercial: 6.3.1
PyQt6-Qt6: 6.3.2
PyQt6-sip: 13.4.0
PyQt6-WebEngine-commercial: 6.3.1
PyQt6-WebEngine-Qt6: 6.3.2
python-dateutil: 2.8.2
pytz: 2023.3.post1
pywin32: 305
pyzmq: 25.1.2
qtconsole: 5.4.3
QtPy: 2.4.1
RandomWords: 0.4.0
requests: 2.31.0
scipy: 1.11.1
setuptools: 67.4.0
sfftk-rw: 0.7.3
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.5
sphinx: 6.1.3
sphinx-autodoc-typehints: 1.22
sphinxcontrib-applehelp: 1.0.8
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 1.0.6
sphinxcontrib-htmlhelp: 2.0.5
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.7
sphinxcontrib-serializinghtml: 1.1.10
stack-data: 0.6.3
superqt: 0.5.0
tables: 3.8.0
tcia-utils: 1.5.1
tifffile: 2023.7.18
tinyarray: 1.2.4
tomli: 2.0.1
tornado: 6.4
traitlets: 5.9.0
typing-extensions: 4.9.0
tzdata: 2023.4
urllib3: 2.1.0
wcwidth: 0.2.13
webcolors: 1.12
wheel: 0.38.4
wheel-filename: 1.4.1
widgetsnbextension: 4.0.9
WMI: 1.5.1
Change History (2)
comment:1 by , 19 months ago
| Cc: | added |
|---|---|
| Component: | Unassigned → Sessions |
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → accepted |
| Summary: | ChimeraX bug report submission → Update atomic bundle |
comment:2 by , 19 months ago
| Resolution: | → not a bug |
|---|---|
| Status: | accepted → closed |
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Hi Nishant,
--Eric