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openmm-torch

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OpenMM plugin to define forces with neural networks

Installation

To install this package, run one of the following:

Conda
$conda install raimis::openmm-torch

Usage Tracking

1.3rc.22702
1.3rc.575d4
0.8rc2
0.8rc1
0.8rc0
5 / 8 versions selected
Downloads (Last 6 months): 0

Description

This is a plugin for OpenMM that allows neural networks to be used for defining forces. It is implemented with PyTorch. To use it, you create a PyTorch model that takes particle positions as input and produces energy as output. This plugin uses the model to apply forces to particles during a simulation.

About

Summary

OpenMM plugin to define forces with neural networks

Last Updated

Sep 26, 2023 at 15:45

License

MIT

Total Downloads

89

Supported Platforms

linux-64