in.dreiding
666de878addclammps-icms

in.dreiding
View Options

			units real
			atom_style full
			boundary p p p
			dielectric 1
			special_bonds lj/coul 0.0 0.0 1.0

			pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
			bond_style harmonic
			angle_style harmonic
			dihedral_style harmonic
			improper_style none
			kspace_style pppm 0.001

			read_data data.dreiding

			pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
			pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
			pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
			pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
			pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
			pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
			pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
			pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
			pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
			pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
			pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
			pair_modify mix arithmetic
			neighbor 2.0 multi
			neigh_modify every 2 delay 4 check yes
			variable input index in.ch3oh.box.dreiding
			variable sname index ch3oh.box.dreiding

			compute hb all pair hbond/dreiding/lj
			variable C_hbond equal c_hb[1] #number hbonds
			variable E_hbond equal c_hb[2] #hbond energy
			thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
			thermo_modify line multi format float %14.6f

			run 0