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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-15 23:02:09 +00:00
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lib/qmmm/example-ec/qmmm.inp Normal file
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# 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)