The following bug report has been submitted:
Platform: Windows-10-10.0.19041
ChimeraX Version: 0.91 (2019-10-05)
Description
(Describe the actions that caused this problem to occur here)
Log:
UCSF ChimeraX version: 0.91 (2019-10-05)
© 2016-2019 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open F:/cryoEM/UMOD/umod_fixedseq_cistem_172-coot-1.pdb
Chain information for umod_fixedseq_cistem_172-coot-1.pdb #1
---
Chain | Description
A | No description available
B | No description available
C | No description available
> open F:/cryoEM/UMOD/denmod_map.ccp4
Opened denmod_map.ccp4, grid size 133,77,185, pixel 1.45, shown at level
0.235, step 1, values float32
> toolshed show ISOLDE
> set selectionWidth 4
Chain information for umod_fixedseq_cistem_172-coot-1.pdb
---
Chain | Description
1.3/A | No description available
1.3/B | No description available
1.3/C | No description available
Done loading forcefield
> select clear
> select clear
Expected an objects specifier or a keyword
> select #1.3.2
1 model selected
> select #1.3.2
1 model selected
> select #1.3
4046 atoms, 4137 bonds, 1 pseudobond, 6 models selected
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-coot-1.pdb #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
246 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
3938 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-coot-1.pdb #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
226 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-coot-1.pdb #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
226 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-coot-1.pdb #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-coot-1.pdb (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
226 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Excluding residue
> toolshed show ISOLDE
Expected an objects specifier or a keyword
Expected an objects specifier or a keyword
Expected an objects specifier or a keyword
Unknown command: 15
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
> select #1.3.3
1 model selected
> select #1.3.3
1 model selected
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
QWidget::repaint: Recursive repaint detected
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
> hide #!1.2 models
> show #!1.2 models
> style sel stick
Changed 19 atom styles
> style sel sphere
Changed 19 atom styles
> style sel stick
Changed 19 atom styles
> select #1
7984 atoms, 8075 bonds, 1 pseudobond, 18 models selected
> select #1
7984 atoms, 8075 bonds, 1 pseudobond, 18 models selected
> select clear
> select #1.3
7984 atoms, 8075 bonds, 1 pseudobond, 11 models selected
> style sel stick
Changed 7984 atom styles
> hide sel atoms
> show sel cartoons
> hide sel cartoons
> show sel cartoons
> show sel cartoons
> hide sel cartoons
> show sel atoms
> hbonds sel
345 hydrogen bonds found
> hbonds sel
338 hydrogen bonds found
Not saving entity_poly_seq for non-authoritative sequences
> select #1.3
7984 atoms, 8075 bonds, 339 pseudobonds, 12 models selected
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest
bonded heavy atom.
Traceback (most recent call last):
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\triggerset.py", line 130, in invoke
return self._func(self._name, data)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\delayed_reaction.py", line 65, in callback
self.ff(*self.ff_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1591, in
_update_coordinates_and_repeat
self.atoms.coords = th.coords
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 301, in coords
f(self._c_pointer, n, pointer(coords))
RuntimeError: Release Object
Error processing trigger "new frame":
RuntimeError: Release Object
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 301, in coords
f(self._c_pointer, n, pointer(coords))
See log for complete Python traceback.
Traceback (most recent call last):
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\isolde.py", line 2652, in _start_sim_or_toggle_pause
self.pause_sim_toggle()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\isolde.py", line 2876, in pause_sim_toggle
self.sim_manager.toggle_pause()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 701, in
toggle_pause
self.pause = not self.pause
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 680, in pause
self.sim_handler.pause = flag
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1686, in pause
self._resume()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1581, in _resume
self._repeat_step()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1572, in
_repeat_step
th.thread_finished, self._update_coordinates_and_repeat, final_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\delayed_reaction.py", line 56, in delayed_reaction
initiator_func(*initiator_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 161, in step
f(self._c_pointer, steps, self._smoothing)
RuntimeError: Release Object
RuntimeError: Release Object
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 161, in step
f(self._c_pointer, steps, self._smoothing)
See log for complete Python traceback.
Not saving entity_poly_seq for non-authoritative sequences
Expected an objects specifier or a keyword
Traceback (most recent call last):
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\isolde.py", line 2652, in _start_sim_or_toggle_pause
self.pause_sim_toggle()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\isolde.py", line 2876, in pause_sim_toggle
self.sim_manager.toggle_pause()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 701, in
toggle_pause
self.pause = not self.pause
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 680, in pause
self.sim_handler.pause = flag
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1686, in pause
self._resume()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1581, in _resume
self._repeat_step()
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1572, in
_repeat_step
th.thread_finished, self._update_coordinates_and_repeat, final_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\delayed_reaction.py", line 56, in delayed_reaction
initiator_func(*initiator_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 161, in step
f(self._c_pointer, steps, self._smoothing)
RuntimeError: Release Object
RuntimeError: Release Object
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 161, in step
f(self._c_pointer, steps, self._smoothing)
See log for complete Python traceback.
> close session
> open F:\cryoEM\UMOD\umod_fixedseq_cistem_172-isolde2.cif format mmCIF
Summary of feedback from opening
F:\cryoEM\UMOD\umod_fixedseq_cistem_172-isolde2.cif
---
warnings | Unknown polymer entity '1' near line 135
Unknown polymer entity '2' near line 4075
Unable to infer polymer connectivity due to unspecified label_seq_id for
residue "NAG" near line 6114
Unknown polymer entity '3' near line 6170
Atom H1 is not in the residue template for LEU #329 in chain A
Atom H1 is not in the residue template for VAL #450 in chain B
Atom H11 is not in the residue template for NAG #585 in chain B
Atom H1 is not in the residue template for ALA #326 in chain C
Atom HD2 is not in the residue template for ASN #396 in chain C
Missing or incomplete entity_poly_seq table. Inferred polymer connectivity.
notes | Fetching CCD NAG from http://ligand-
expo.rcsb.org/reports/N/NAG/NAG.cif
Fetching CCD BMA from http://ligand-expo.rcsb.org/reports/B/BMA/BMA.cif
Fetching CCD MAN from http://ligand-expo.rcsb.org/reports/M/MAN/MAN.cif
Chain information for umod_fixedseq_cistem_172-isolde2.cif #1
---
Chain | Description
A | ?
B | ?
C | ?
> open F:/cryoEM/UMOD/denmod_map.ccp4
Opened denmod_map.ccp4, grid size 133,77,185, pixel 1.45, shown at level
0.235, step 1, values float32
> toolshed show ISOLDE
> set selectionWidth 4
Chain information for umod_fixedseq_cistem_172-isolde2.cif
---
Chain | Description
1.3/A | ?
1.3/B | ?
1.3/C | ?
Done loading forcefield
> select #1.3
7984 atoms, 8075 bonds, 338 pseudobonds, 6 models selected
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Adding hydrogens
Summary of feedback from adding hydrogens to
umod_fixedseq_cistem_172-isolde2.cif #1.3
---
notes | No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif
(#1.3) chain A; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
B; guessing termini instead
No usable SEQRES records for umod_fixedseq_cistem_172-isolde2.cif (#1.3) chain
C; guessing termini instead
Chain-initial residues that are actual N termini: /A LEU 329, /B VAL 450, /C
ALA 326
Chain-initial residues that are not actual N termini:
Chain-final residues that are actual C termini:
Chain-final residues that are not actual C termini: /A GLY 584, /B GLY 584, /C
ALA 445
332 hydrogen bonds
/A GLY 584 is not terminus, removing H atom from 'C'
/B GLY 584 is not terminus, removing H atom from 'C'
/C ALA 445 is not terminus, removing H atom from 'C'
0 hydrogens added
Bad residue number: match
Excluding residue
Traceback (most recent call last):
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\triggerset.py", line 130, in invoke
return self._func(self._name, data)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\delayed_reaction.py", line 65, in callback
self.ff(*self.ff_args)
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1591, in
_update_coordinates_and_repeat
self.atoms.coords = th.coords
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 301, in coords
f(self._c_pointer, n, pointer(coords))
RuntimeError: Release Object
Error processing trigger "new frame":
RuntimeError: Release Object
File "C:\Users\didny\AppData\Local\UCSF\ChimeraX\0.91\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 301, in coords
f(self._c_pointer, n, pointer(coords))
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 450.12
OpenGL renderer: GeForce GTX 1070/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Well, that's a new one I haven't seen before! Is there anything you can tell me about what you were doing at the moment it happened? Also, I'd be very grateful if you could update to the latest version (install ChimeraX 0.93 and install ISOLDE into that) and see if you can make it happen again.