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Hello! When writing FE input files for GROMACS using the newest version of BSS (devel branch from 11.03.2024) and sire 2023.3.0.dev (and python version 3.9.16) it is unable to proceed. I get the error with gromacs 22 and 23.
This is with the following python sample script and input ligands. If I remove is_crystal from line 2384, it is able to proceed and setup the input files. I'm not really sure why this is?
Thank you!
The text was updated successfully, but these errors were encountered:
annamherz
changed the title
[BUG]
'is_crystal' prevents setup for GROMACS Relative files
Mar 11, 2024
annamherz
changed the title
'is_crystal' prevents setup for GROMACS Relative files
'is_crystal' prevents setup for GROMACS Relative Free Energy files
Mar 11, 2024
No problem. The compatibility is only checked at the conda package level, so it wouldn't throw an error if you did a source install of BioSimSpace over the top of an old sire install.
Hello! When writing FE input files for GROMACS using the newest version of BSS (devel branch from 11.03.2024) and sire 2023.3.0.dev (and python version 3.9.16) it is unable to proceed. I get the error with gromacs 22 and 23.
The error is as follows:
This is with the following python sample script and input ligands. If I remove
is_crystal
from line 2384, it is able to proceed and setup the input files. I'm not really sure why this is?Thank you!
The text was updated successfully, but these errors were encountered: