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The GROMOS software for biomolecular simulation: GROMOS05
Author(s) -
Christen Markus,
Hünenberger Philippe H.,
Bakowies Dirk,
Baron Riccardo,
Bürgi Roland,
Geerke Daan P.,
Heinz Tim N.,
Kastenholz Mika A.,
Kräutler Vincent,
Oostenbrink Chris,
Peter Christine,
Trzesniak Daniel,
van Gunsteren Wilfred F.
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20303
Subject(s) - computer science , molecular dynamics , software package , software , computational science , r package , programming language , chemistry , computational chemistry
We present the latest version of the Groningen Molecular Simulation program package, GROMOS05. It has been developed for the dynamical modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization. An overview of GROMOS05 is given, highlighting features not present in the last major release, GROMOS96. The organization of the program package is outlined and the included analysis package GROMOS++ is described. Finally, some applications illustrating the various available functionalities are presented. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1719–1751, 2005