rosemary-mantell-cresset

Passing residueTemplates dictionary to other functions

1

ForceField.createSystem allows me to pass a dictionary of residueTemplates to specify whether I want the Fe2+ or Fe3+ template. It would be good if it was also possible to pass...

Hi, Recently I noticed a few parameters relating to OP that seem to be missing from phosaa14SB.xml. These are the parameters from parm10.dat that I think might be missing from...

File locking for molecule cache to prevent corruption

1

At the moment, SmallMoleculeTemplateGenerator does not implement any file locking for the small molecule cache database. This means that the cache file can become corrupted if several processes try to...

Hi, Regarding this section in the README: CHARMM: Non-polarizable protein, nucleic acid, and pre-parameterized small molecule force fields available in in the [July 2020 CHARMM36 force field release from the...