Input files for Drude WESTPA simulations in OpenMM

Provided here are example inputs for the WESTPA-Drude implementation as described in a manuscript submitted to the Journal of Computational Chemistry

Versions

Initial public repository release: 8/13/2025

Contributors and Maintainers

• Marcelo D. Poleto
  University of Sao Paolo
  📧 marcelodepolo@gmail.com

• Gabriel Monteiro da Silva
  Brown University
  📧 gabriel.monteiro233@gmail.com

• Brenda M. Rubenstein
  Brown University
  📧 brenda_rubenstein@brown.edu

• Justin A. Lemkul
  Virginia Tech
  📧 jalemkul@vt.edu