# --- Running LAMMPS ---
# -------- REQUIREMENTS: ---------
# 1) This example requires building LAMMPS with the "USER-MISC" package.
#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
#    To do this, type "make yes-user-misc" before compiling LAMMPS.
#   http://lammps.sandia.gov/doc/Section_start.html#start_3
# -------- PREREQUISITES: --------
# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
# input scripts which link to the input scripts and data files
# you hopefully have created earlier with moltemplate.sh:
#   system.in.init, system.in.settings, system.data
# If not, carry out the instructions in "README_setup.sh".
#
#  -- Instructions: --
# If "lmp_mpi" is the name of the command you use to invoke lammps,
# then you would run lammps on these files this way:


lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
lmp_mpi -i run.in.nvt  # simulation at constant volume


# If you have compiled the MPI version of lammps, you can run lammps in parallel
#mpirun -np 4 lmp_mpi -i run.in.npt
#mpirun -np 4 lmp_mpi -i run.in.nvt
# (assuming you have 4 processors available)
