/PaCS-MD-HPC

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.