The GROMOS biomolecular simulation program package

Walter R.P. Scott, Philippe H. Hünenberger, Ilario G. Tironi, Alan E. Mark, Salomon R. Billeter, Jens Fennen, Andrew E. Torda, Thomas Huber, Peter Krüger, Wilfred F. Van Gunsteren*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1352 Citations (Scopus)

Abstract

We present the newest version of the GROningen MOlecular Simulation program package, GROMOS96. GROMOS96 has been developed for the dynamic modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization as well as the path-integral formalism. An overview of its functionality is given, highlighting methodology not present in the last major release, GROMOS87. The organization of the code is outlined, and reliability, testing, and efficiency issues involved in the design of this large (73 000 lines of FORTRAN77 code) and complex package are discussed. Finally, we present two applications illustrating new functionality: local elevation simulation and molecular dynamics in four spatial dimensions.

Original languageEnglish
Pages (from-to)3596-3607
Number of pages12
JournalJournal of Physical Chemistry A
Volume103
Issue number19
DOIs
Publication statusPublished - 13 May 1999
Externally publishedYes

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