lammps-hrex

This package implements Hamiltonian replica exchange (HREX) into the molecular dynamics code LAMMPS. It also features a well-tempered metadynamics (WTMD) implementation with support for the hybrid WTMD-HREX method.

Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling ( DOI | PDF )
Robert Darkins, Dorothy M. Duffy, Ian J. Ford
University College London

Installation

• Download the package

git clone https://github.com/RDarkins/lammps-hrex.git

• Copy the contents of the hrex/ folder into the LAMMPS src/ folder
• Build LAMMPS

Usage

Please consult documentation.pdf.

Citation

If this package helps you in your research, please cite:

   @article{darkins2023accelerating,
     title={Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling},
     author={Darkins, R. and Duffy, D. M. and Ford, I. J.},
     journal={J. Chem. Theory Comput.},
     volume={19},
     number={21},
     pages={7527--7532},
     year={2023},
     publisher={ACS Publications},
     doi={10.1021/acs.jctc.3c00786}
   }