A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations

Abstract
Replica Exchange with Solute Tempering (REST2) is a powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm. In this paper, we extend the applicability of REST2 for quantitative biophysical simulations through a robust and generic implementation in greatly scalable MD software NAMD. The rescaling procedure of force field parameters co...

Title of program: REST2-NAMD
Catalogue Id: AEXX_v1_0

Nature of problem
A generic implementation providing user-friendly API including input file preparation and performing replica exchange, and high frequency exchange attempt frequency with minimal communication overhead.

Versions of this program held in the CPC repository in Mendeley Data
AEXX_v1_0; REST2-NAMD; 10.1016/j.cpc.2015.08.030

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)