spce.lt
4a1807d39739lammm-master-deprecated

spce.lt
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			# file "spce.lt"
			#
			# H1 H2
			# \ /
			# O

			SPCE {

			write_once("In Init") {
			# -- Default styles (for solo "SPCE" water) --
			units real
			atom_style full
			# (Hybrid force fields were not necessary but are used for portability.)
			pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
			bond_style hybrid harmonic
			angle_style hybrid harmonic
			kspace_style pppm 0.0001
			pair_modify mix arithmetic
			}

			write("Data Atoms") {
			$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
			$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
			$atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
			}

			write_once("Data Masses") {
			@atom:O 15.9994
			@atom:H 1.008
			}

			write("Data Bonds") {
			$bond:OH1 @bond:OH $atom:O $atom:H1
			$bond:OH2 @bond:OH $atom:O $atom:H2
			}

			write("Data Angles") {
			$angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
			}

			write_once("In Settings") {
			bond_coeff @bond:OH harmonic 1000.0 1.0
			angle_coeff @angle:HOH harmonic 1000.0 109.47
			pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
			pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
			group spce type @atom:O @atom:H
			fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
			# (Remember to "unfix" fShakeSPCE during minimization.)
			}

			} # end of definition of "SPCE" water molecule type