PaCS-MD script for HPC

This is the optimized script for running PaCS-MD on HPC. The script help to distribute the simulations in the most effective ways on multiple nodes. This script currently can work with AMBER, GENESIS, GROMACS, LAMMPS, NAMD, OpenMM

Prerequisites

• A working simulation package among: AMBER, GENESIS, GROMACS, LAMMPS, NAMD, OpenMM
• Standard python library.
• Numpy, Numba, multiprocessing, mpi4py, pycuda.