in.swm4-ndp.nh
3dfb44659028efficient_neuronet

in.swm4-ndp.nh
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			units real
			boundary p p p

			atom_style full
			bond_style harmonic
			angle_style harmonic
			special_bonds lj/coul 0.0 0.0 0.5

			pair_style lj/cut/coul/long 12.0 12.0
			kspace_style pppm 1.0e-3

			read_data data.swm4-ndp

			pair_coeff 1 1 0.210939 3.183950 # ODw ODw
			pair_coeff * 2* 0.000000 0.0

			group ATOMS type 1:3
			group CORES type 1
			group DRUDES type 4

			variable TK equal 300.0
			variable TDK equal 1.0
			variable PBAR equal 1.0

			neighbor 2.0 bin

			timestep 1.0

			fix DRUDE all drude C N N D

			velocity ATOMS create ${TK} 12345
			velocity DRUDES create ${TDK} 12345

			delete_bonds ATOMS multi

			comm_modify vel yes
			compute TATOM ATOMS temp/com
			compute TEMP all temp/drude

			fix DTDIR all drude/transform/direct
			fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
			fix_modify RIGID temp TATOM press thermo_press
			fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
			fix DTINV all drude/transform/inverse

			thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
			thermo 20

			run 2000