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About: MDynaMix     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : wikidata:Q7397, within Data Space : dbpedia.demo.openlinksw.com associated with source document(s)

Type: Thingsoftwareschema:CreativeWorkworkwikidata:Q386724Software New Facet based on Instances of this Class

Molecular Dynamics of Mixtures (MDynaMix) is a computer software package for general purpose molecular dynamics to simulate mixtures of molecules, interacting by AMBER- and CHARMM-like force fields in periodic boundary conditions.Algorithms are included for NVE, NVT, NPT, anisotropic NPT ensembles, and Ewald summation to treat electrostatic interactions.The code was written in a mix of Fortran 77 and 90 (with Message Passing Interface (MPI) for parallel execution). The package runs on Unix and Unix-like (Linux) workstations, clusters of workstations, and on Windows in sequential mode.