MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters

Published: 1 February 2014| Version 1 | DOI: 10.17632/vr58tfvjhr.1
David A. Bonhommeau, Marie-Pierre Gaigeot


Abstract MDMC^2is a parallel code for performing molecular dynamics simulations on multiply charged clusters. It is a valuable complement to MCMC^2 , a Monte Carlo program devoted to Monte Carlo simulations of multiply charged clusters in the NVT ensemble (Bonhommeau and Gaigeot, 2013). Both MCMC^2and MDMC^2codes employ a mesoscopic coarse-grained simplified representation of the clusters (or droplets): these clusters are composed of neutral and charged spherical particles/grains that may be pol... Title of program: MDMC<sup>2</sup> Catalogue Id: AERI_v1_0 Nature of problem We provide a general parallel code to perform the dynamics of multiply charged clusters and a serial conjugate gradient code for locally minimising configurations obtained during the dynamics. Both of these programs are compatible with the input and output files of the MCMC 2 code [1]. Versions of this program held in the CPC repository in Mendeley Data AERI_v1_0; MDMC<sup>2</sup>; 10.1016/j.cpc.2013.10.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Molecular Biology, Physical Chemistry, Molecular Physics, Statistical Physics, Biological Sciences, Computational Physics, Thermodynamics