The GROMOS biomolecular simulation program package
Loading...
Date
Authors
Scott, Walter
Hunenberger, Philippe
Tironi, Ilario
Mark, A
Billeter, Salomon
Fennen, Jens
Torda, Andrew
Kruger, Peter
van Gunsteren, W
Huber, Thomas
Journal Title
Journal ISSN
Volume Title
Publisher
John Wiley & Sons Inc
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.
Description
Keywords
Citation
Collections
Source
Journal of Computational Chemistry
Type
Book Title
Entity type
Access Statement
License Rights
DOI
Restricted until
2037-12-31
Downloads
File
Description