# configuration file for QMMM wrapper

#mode     mech         # coupling choices: o(ff), m(echanical), e(lectrostatic)
mode     e         # coupling choices: o(ff), m(echanical), e(lectrostatic)
handle   qmmm         # name of sysv shmem handle
steps    100           # number of QM/MM (MD) steps
verbose  1  
restart    water.restart  # checkpoint/restart file to write out at end

# QM system config
qmdir    qm-pw        # directory to run QM system in
qminp    water.in     # input file for QM code
qmout    NULL         # output file for QM code (or NULL to print to screen)

# MM master config
madir    mm-master    # directory to run MM master in
mainp    water.in     # input file for MM master
maout    water.out    # output file for MM master (or NULL to print to screen)

# MM slave config
sldir    mm-slave          # directory to run MM slave in
slinp    water_single.in   # input file for MM slave
slout    water_single.out  # output file for MM slave (or NULL to print to screen)