Scott, Walter; Hunenberger, Philippe; Tironi, Ilario; Mark, A; Billeter, Salomon; Fennen, Jens; Torda, Andrew; Kruger, Peter; van Gunsteren, W; Huber, Thomas
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...[Show more]
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