A LAMMPS implementation of volume–temperature replica exchange molecular dynamics

Published: 1 January 2015| Version 1 | DOI: 10.17632/hdcwdswdys.1
Liang-Chun Liu, Jer-Lai Kuo


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A driver module for executing volume–temperature replica exchange molecular dynamics (VTREMD) was developed for the LAMMPS package. As a patch code, the VTREMD module performs classical molecular dynamics (MD) with Monte Carlo (MC) decisions between MD runs. The goal of inserting the MC step was to increase the breadth of sampled configurational space. In this method, states receive better sampling by making temperature or density swaps with their neighboring states. As an accelerated samplin... Title of program: vttemper Catalogue Id: AEVB_v1_0 Nature of problem The code implements volume-temperature replica exchange molecular dynamics for LAMMPS. Each replica has its own temperature and density. A two-dimensional temperature-density grid is constructed. Versions of this program held in the CPC repository in Mendeley Data AEVB_v1_0; vttemper; 10.1016/j.cpc.2014.11.021



Physical Chemistry, Molecular Physics, Computational Physics