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

doi:10.1021/jp984217f

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 journal › Article › peer-review

1363 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 language	English
Pages (from-to)	3596-3607
Number of pages	12
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	19
DOIs	https://doi.org/10.1021/jp984217f
Publication status	Published - 13 May 1999
Externally published	Yes

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title = "The GROMOS biomolecular simulation program package",

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.",

author = "Scott, {Walter R.P.} and H{\"u}nenberger, {Philippe H.} and Tironi, {Ilario G.} and Mark, {Alan E.} and Billeter, {Salomon R.} and Jens Fennen and Torda, {Andrew E.} and Thomas Huber and Peter Kr{\"u}ger and {Van Gunsteren}, {Wilfred F.}",

year = "1999",

month = may,

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doi = "10.1021/jp984217f",

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T1 - The GROMOS biomolecular simulation program package

AU - Scott, Walter R.P.

AU - Hünenberger, Philippe H.

AU - Tironi, Ilario G.

AU - Mark, Alan E.

AU - Billeter, Salomon R.

AU - Fennen, Jens

AU - Torda, Andrew E.

AU - Huber, Thomas

AU - Krüger, Peter

AU - Van Gunsteren, Wilfred F.

PY - 1999/5/13

Y1 - 1999/5/13

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The GROMOS biomolecular simulation program package

Abstract

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