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kassonlab / gmxapi

(outdated) fork of https://gitlab.com/gromacs/gromacs
http://gmxapi.org/
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Neural Net potential and py interface #269

Closed FGMphys closed 3 years ago

FGMphys commented 3 years ago

Hi all, It is possible to use a neural network potential in GROMACS, using the py interface for GROMACS? FGM

eirrgang commented 3 years ago

The Python interface does not allow direct application of forces. It is intended to allow run-time binding of C++ code that interacts with the GROMACS ForceProvider interface.

There is no reason you couldn't call out to the Python interpreter or other API from a minimal C++ call-back. However, there is not currently a public API for GROMACS data locality, so there are potentially some caveats with respect to domain decomposition in MPI versus thread-MPI builds.

See also https://github.com/kassonlab/sample_restraint for sample code and https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01407 for an application of an adaptive potential (self-training).

If you would like to discuss further, please email me or join me on Slack: https://join.slack.com/t/gmxapi/shared_invite/zt-p24he3rl-~Zt7X1jf7T8f8twUd2lj6w