GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Pronk, Sander; Páll, Szilárd; Schulz, Roland; Larsson, Per; Bjelkmar, Pär; Apostolov, Rossen; R. Shirts, Michael; C. Smith, Jeremy; M. Kasson, Peter; van der Spoel, David; Hess, Berk; Lindahl, Erik

doi:10.1093/bioinformatics/btt055

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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Published in Bioinformatics • Feb 13, 2013

Authors:

Sander Pronk

Szilárd Páll

Roland Schulz

Abstract

MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without a ...

Subject

Computer science

Massively parallel

Software

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