April 20, 2008
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GROMACS 3.3.3 has been installed on the ITS HPC cluster. 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.
Please see http://wiki.case.edu/ITS/High_Performance_Computing_Cluster/help_on_GROMACS for more information.
Posted by rab5 at 09:51 PM
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