Gromacs Libraries at SCS

Description

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.

GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation, (check the online reference or manual for details) at Gromacs Tutorial Pages.

General Use

Add the Gromacs executables to your path or link the libraries to your application as appropriate.

Cluster Specific Use

Phoenix

• The gromacs libraries are installed on /usr/local/gromacs.
• The version is 3.3.1 and is compiled with gcc.
• See the tutorials in /usr/local/gromacs/share/gromacs/tutor for more information.
• Man pages can be access by adding /usr/local/gromacs/man to your manpath.

-- JeffMcDonald - 19 Oct 2006