qmmm.inp
81879899299defficient_neuronet

qmmm.inp
View Options

			# 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)