PLUMED module

Deploying CVs in PLUMED2

In order to use the ML CVs to enhance the sampling we can export them into the PLUMED2 open-source plug-in for molecular simulations.

To do so, we will compile our model using the just in time compiler. This can be done conveniently with the method to_torchscript as described in this tutorial.

This creates a file which can be execute outside Python, e.g. in a standalone C++ programs.

In this way we can load the CVs in PLUMED by using PyTorch C++ APIs (LibTorch). We have developed an interface (PYTORCH_MODEL) which is now part of the official PLUMED2 software as an additional module, starting from version 2.9. To configure PLUMED with Libtorch please have a look at the PLUMED documentation.