forked from lijiext/lammps
25 lines
998 B
Plaintext
25 lines
998 B
Plaintext
# configuration file for QMMM wrapper
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mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic)
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#mode elec # coupling choices: o(ff), m(echanical), e(lectrostatic)
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handle qmmm # name of sysv shmem handle
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steps 20 # number of QM/MM (MD) steps
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verbose 1
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restart water.restart # checkpoint/restart file to write out at end
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# QM system config
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qmdir qm-pw # directory to run QM system in
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qminp water.in # input file for QM code
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qmout NULL # output file for QM code (or NULL to print to screen)
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# MM master config
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madir mm-master # directory to run MM master in
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mainp water.in # input file for MM master
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maout water.out # output file for MM master (or NULL to print to screen)
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# MM slave config
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sldir mm-slave # directory to run MM slave in
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slinp water_single.in # input file for MM slave
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slout water_single.out # output file for MM slave (or NULL to print to screen)
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