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Allow passing a json file for forcefield parameters cache #50

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ijpulidos opened this issue Jun 25, 2024 · 1 comment
Open

Allow passing a json file for forcefield parameters cache #50

ijpulidos opened this issue Jun 25, 2024 · 1 comment
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enhancement New feature or request
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@ijpulidos
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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.

@ijpulidos ijpulidos added the enhancement New feature or request label Jun 25, 2024
@ijpulidos ijpulidos added this to the 0.1.2 milestone Jun 25, 2024
@IAlibay
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IAlibay commented Jun 25, 2024

As discussed by DM - this is, in my opinion, not the right solution to this problem. The preffered approach is user charges (as per https://docs.openfree.energy/en/stable/cookbook/user_charges.html) or assigning ffxml parameters directly through OpenMMSystemGenerationFFSettings.

@ijpulidos ijpulidos modified the milestones: 0.1.2, 0.2.0 Aug 6, 2024
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