GROMACS: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]] | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]] | ||
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, lipids and nucleic acids 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. | |||
==Links== | ==Links== | ||
Revision as of 15:53, 7 September 2010
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes
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, lipids and nucleic acids 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.
Links
Getting started: http://manual.gromacs.org/current/online/getting_started.html
Manual
Online Manual (quite useful): http://manual.gromacs.org/current/
Manual of the 3.2 version is available on the bookshelf and here.[1]