Allow passing a json
file for forcefield parameters cache
#50
Labels
enhancement
New feature or request
Milestone
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.
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