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choderalab / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.
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Replacing the standard functional forms in OpenMM with non-standard ones #18

Closed ghost closed 7 years ago

ghost commented 7 years ago

We are currently interested in incorporating generic functional forms with the APR-OpenMM workflow, to allow people to test all kinds of force fields with our standard benchmark systems. I've used the CustomBondForce( ) function to define additional interactions (e.g. restraints ) in my APR scripts, but I don't know how to overwrite the standard functions.

I wonder if there is a way to void the standard functional form in OpenMM, or only include part of it in my Python scripts, then I don't need to heavily hack the OpenMM code or write a new plugin. Examples would be appreciated. Thanks!!

rafwiewiora commented 7 years ago

Please post on the main OpenMM issue tracker: https://github.com/pandegroup/openmm

Closing this.