PLUMED: A portable plugin for free-energy calculations with molecular dynamics
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https://data.mendeley.com/datasets/ys3vrwbtzv
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资源简介：
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Abstract
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a partic...
Title of program: PLUMED
Catalogue Id: AEEE_v1_0
Nature of problem
Calculation of free-energy surfaces for biological and condensed matter systems.
Versions of this program held in the CPC repository in Mendeley Data
AEEE_v1_0; PLUMED; 10.1016/j.cpc.2009.05.011
AEEE_v2_0; PLUMED 2; 10.1016/j.cpc.2013.09.018
创建时间：
2018-12-05
