|
|
Molecular Modeling
From Cluster Documentation Project
Revision as of 04:33, 18 November 2006 by 1163823749 (talk | contribs)
GROMACS - is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
