On easy implementation of a variant of the replica exchange with solute tempering in GROMACS.

Audio, Transactions of the IRE Professio... 32(7):1228-34 (2011) PMID 21425280

To reduce the number of replicas required in the conventional replica exchange method for huge systems, recently the replica exchange with solute tempering (REST) method was proposed. Here we showed that a variant of REST realized by rescaling the force-field parameters can be performed with GROMACS 4 without changing the code. We tested the variant REST for alanine dipeptide and an N-terminal peptide from p53 confirming its performance nearly equal to the original REST.