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Absolute path to gromacs (gmx_mpi) executable: /share/Apps/gromacs/5.1.2/intel-16.0.3-mvapich2-2.1/bin/gmx_mpi
Benchmarks
Which version of Gromacs should I use?
LAMMPS
LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions.
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