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TiReX: replica-exchange simulations with Tinker

Parallel driver for replica exchange with Tinker published in Comput. Phys. Commun.

In a recent issue of Computer Physics Communications, we present a driver program, TiReX, 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.

The animated graph shows the actual replica temperatures dynamics for a 10-replica simulation of alanine dipeptide in implicit solvent performed with TiReX. Each replica is shown in different color.

TiReX has been ranked #14 in the SciVerse ScienceDirect's Top 25 Hottest Articles in Chemistry for July-September 2009.