Gromacs GPU


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.To know more information, click here.

Available Versions :  5.1.4

Built on: GPU version-8.0

To load the module

module load gromacs/5.1.4/gpu-8.0

To check Environmental paths

module show gromacs/5.1.4/gpu-8.0

Executable Binary : gmx_mpi mdrun

Report Problems to:

If you encounter any problem in using this software please contact System Administrators in #103