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I added in the Blast fix from #31 which fixed the ss_residue error and now when I try any of the examples it seems the atab file isn't being generated/saved correctly?
My call is here:
HYDRA_FULL_…
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I updated to Atom 1.19 and the multi-cursor alignment no longer works.
From the example in the README (the vertical lines are removed and where my cursors are placed):
```
var a =b var c|= d
…
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Hello,
I am trying to use the socket mode to run vaspinteractive calculator,
Here is my input python script:
```
import sys
from ase.optimize import BFGS
from ase.io.trajectory import Trajec…
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I tried:
```
?- atom_codes('𒌋𒐕', X), atom_codes(Y, X).
X = [74507, 57099], Y = '𒌋�'.
?- atom_codes('𒌋𒐕', X).
X = [74507, 57099].
```
But expected result would be:
```
?- atom_codes(…
ghost updated
2 years ago
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While attempting virtual screening with the Enamine DDS-10 ligand database (~50k compounds), I encountered an error during the grid map file generation using autogrid4. The error message is the follow…
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This will go into method.atom_parameters.core_hole
Core-hole during calculation means electron from core-level, like C1s for carbon was excited (removed). Unfortunately, this info is not in the sta…
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Hi,
I ran some tests with the SchNetPack-LAMMPS interface using periodic systems and got strange energies/forces when atoms were crossing the cell boundaries. If I understood it correctly, SchNetPack…
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If you try to predict, just examples/small_molecule/NSW_ideal.sdf for example, you get this error:
Traceback (most recent call last):
File "/home/tydingcw/git_repos/RoseTTAFold-All-Atom/rf2aa/ru…
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**Describe the bug**
Bond is missing while using the drawing option : { "fixedBondLength": 20 , "bondLineWidth": 1, "additionalAtomLabelPadding": 1.25 , "multipleBondOffset": 0.08, "atomLabelFont…
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### Issue summary
I want to execute covalent docking based virtual screening followed by ROC/enrichment / validation experiments
### Steps to reproduce
****
I am unable to understand few things …