TNAMD: Implementation of TIGER2 in NAMD
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Abstract
Replica-exchange molecular dynamics (REMD) must be used to enhance sampling when there are significant (relative to kT) barriers between different parts of the phase space. TIGER2 is a next-generation REMD method that offers more efficient sampling compared to the original REMD method by reducing the number of replicas required to span a given temperature range. In this paper, we present an implementation of the TIGER2 algorithm in the NAMD software package. This implementation exploits the c...
Title of program: TNAMD
Catalogue Id: AEHH_v1_0
Nature of problem
Replica-exchange molecular dynamics
Versions of this program held in the CPC repository in Mendeley Data
AEHH_v1_0; TNAMD; 10.1016/j.cpc.2010.09.011
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2019-11-11
