openmm-torch | OpenMM plugin to define forces with neural networks

openmm-torch is a C++ library. openmm-torch has no bugs, it has no vulnerabilities and it has low support. You can download it from GitHub.

This is a plugin for [OpenMM] that allows [PyTorch] static computation graphs to be used for defining an OpenMM TorchForce object, an [OpenMM Force class] that computes a contribution to the potential energy or used as a collective variable via [CustomCVForce] To use it, you create a PyTorch model that takes a (nparticles,3) tensor of particle positions (in nanometers) as input and produces energy (in kJ/mol) or the value of the collective variable as output. The TorchForce provided by this plugin can then use the model to compute energy contributions or apply forces to particles during a simulation. TorchForce also supports the use of global context parameters that can be fed to the model and changed dynamically during runtime.