Module: pines

Description	Usage
permutationally invariant atomic-level featurization for neural net based CVs.
Authors: N. Herringer and S. Dasetty

Details

To be completed

Installation

This module is not installed by default. Add --enable-modules=pines to your './configure' command when building PLUMED to enable these features.

Actions

The following actions are part of this module

Tags

Name	Description	Tags
PINES

References

More information about this module is available in the following articles:

• N. S. M. Herringer, S. Dasetty, D. Gandhi, J. Lee, A. L. Ferguson, Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables. Journal of Chemical Theory and Computation 20, 178–198 (2023)