GROMACS¶

Description¶

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with 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.

Environment Modules¶

Run module spider gromacs to find out what environment modules are available for this application.

Environment Variables¶

HPC_GROMACS_DIR - installation directory
HPC_GROMACS_BIN - executable directory
HPC_GROMACS_INC - header file directory
HPC_GROMACS_LIB - library directory

Categories¶

chemistry, molecular_dynamics