TiReX: Replica-exchange molecular dynamics using Tinker. 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.

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  1. Menz, William J.; Penna, Matthew J.; Biggs, Mark J.: TNAMD: Implementation of TIGER2 in NAMD (2010)