TiReX: Replica-exchange molecular dynamics using Tinker

Published: 1 October 2009| Version 1 | DOI: 10.17632/z9mpsfsw7c.1
Evgeni S. Penev, Sotiria Lampoudi, Joan-Emma Shea


Abstract We present a driver program for performing replica-exchange molecular dynamics simulations with the Tinker package. Parallelization is based on the Message Passing Interface, with every replica assigned to a separate process. The algorithm is not communication intensive, which makes the program suitable for running even on loosely coupled cluster systems. Particular attention is paid to the practical aspects of analyzing the program output. Title of program: TiReX Catalogue Id: AEEK_v1_0 Nature of problem Replica-exchange molecular dynamics. Versions of this program held in the CPC repository in Mendeley Data AEEK_v1_0; TiReX; 10.1016/j.cpc.2009.06.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics