The system generator allows for passing a json file with precomputed forcefield parameters for different molecules. We should make changes such as if the user specifies a cache file it gets copied to the corresponding shared/scratch directories and used from there. As of this moment, the protocol accepts the settings but does not copy any file to the shared/scratch directories.
This would avoid having to always compute the partial charges with some implementation, especially if users want to force a specific partial charges calculation.
The system generator allows for passing a
jsonfile with precomputed forcefield parameters for different molecules. We should make changes such as if the user specifies a cache file it gets copied to the corresponding shared/scratch directories and used from there. As of this moment, the protocol accepts the settings but does not copy any file to the shared/scratch directories.This would avoid having to always compute the partial charges with some implementation, especially if users want to force a specific partial charges calculation.