The GROMOS biomolecular simulation program package

Scott, Walter R. P., Hunenberger, Philippe H., Tironi, Ilario G., Mark, Alan E., Billeter, Salomon R., Fennen, Jens, Torda, Andrew E., Huber, Thomas, Kruger, Peter and van Gunsteren, Wilfred F. (1999) The GROMOS biomolecular simulation program package. Journal of Physical Chemistry A, 103 19: 3596-3607. doi:10.1021/jp984217f

Author Scott, Walter R. P.
Hunenberger, Philippe H.
Tironi, Ilario G.
Mark, Alan E.
Billeter, Salomon R.
Fennen, Jens
Torda, Andrew E.
Huber, Thomas
Kruger, Peter
van Gunsteren, Wilfred F.
Title The GROMOS biomolecular simulation program package
Journal name Journal of Physical Chemistry A   Check publisher's open access policy
ISSN 1089-5639
Publication date 1999-05-13
Sub-type Article (original research)
DOI 10.1021/jp984217f
Volume 103
Issue 19
Start page 3596
End page 3607
Total pages 12
Place of publication Washington, D.C. U.S.A.
Publisher American Chemical Society
Language eng
Subject 030402 Biomolecular Modelling and Design
030403 Characterisation of Biological Macromolecules
030505 Physical Organic Chemistry
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.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
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