Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps... (536e3497) · Commits · 郑智淋 / lammps

examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane

0 → 100644

+2783 −0

File added.

Preview size limit exceeded, changes collapsed.

examples/USER/fep/C7inEthanol/fep01/in.insertion

0 → 100644

+57 −0

Original line number	Diff line number	Diff line
		# LAMMPS atomistic input script

		echo screen
		units real
		atom_style full

		pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
		bond_style class2
		angle_style class2
		dihedral_style class2
		improper_style class2
		pair_modify mix sixthpower tail yes
		special_bonds lj/coul 0 0 1

		read_data data.init_conf_without_heptane

		pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0
		pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0
		pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 0.0
		pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0
		pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 0.0

		pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 0.0
		pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 0.0
		pair_coeff 3 7 lj/class2/coul/long/soft 0.10615754 3.80912744 0.0
		pair_coeff 4 7 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0
		pair_coeff 5 7 lj/class2/coul/long/soft 0.00108740 3.57275476 0.0

		pair_coeff 1 8 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0
		pair_coeff 2 8 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0
		pair_coeff 3 8 lj/class2/coul/long/soft 0.06151694 3.31892497 0.0
		pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 0.0
		pair_coeff 5 8 lj/class2/coul/long/soft 0.00158519 2.66932028 0.0

		timestep 1.0
		kspace_style pppm 1.0e-5

		variable lambda equal ramp(0.0,1.0)
		variable q1 equal -0.1590*v_lambda
		variable q2 equal -0.1060*v_lambda
		variable q3 equal 0.0530*v_lambda

		fix ADAPT all adapt/fep 10 &
		pair lj/class2/coul/long/soft lambda 15 68 v_lambda &
		atom charge 6 v_q1 &
		atom charge 7 v_q2 &
		atom charge 8 v_q3 &
		after yes

		thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
		thermo_modify line one
		thermo 100

		fix 1 all nvt temp 300 300 100
		run 100000

		write_data data.after_heptane_insertion

examples/USER/fep/C7inEthanol/fep01/log.lammps

0 → 100644

+1125 −0

File added.

Preview size limit exceeded, changes collapsed.

examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane

0 → 100644

+2783 −0

File added.

Preview size limit exceeded, changes collapsed.

examples/USER/fep/C7inEthanol/fep10/in.deletion

0 → 100644

+57 −0

Original line number	Diff line number	Diff line
		# LAMMPS atomistic input script

		echo screen
		units real
		atom_style full

		pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
		bond_style class2
		angle_style class2
		dihedral_style class2
		improper_style class2
		pair_modify mix sixthpower tail yes
		special_bonds lj/coul 0 0 1

		read_data data.init_conf_with_heptane

		pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 1.0
		pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 1.0
		pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 1.0
		pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0
		pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 1.0

		pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 1.0
		pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 1.0
		pair_coeff 3 7 lj/class2/coul/long/soft 0.10615754 3.80912744 1.0
		pair_coeff 4 7 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0
		pair_coeff 5 7 lj/class2/coul/long/soft 0.00108740 3.57275476 1.0

		pair_coeff 1 8 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0
		pair_coeff 2 8 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0
		pair_coeff 3 8 lj/class2/coul/long/soft 0.06151694 3.31892497 1.0
		pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 1.0
		pair_coeff 5 8 lj/class2/coul/long/soft 0.00158519 2.66932028 1.0

		timestep 1.0
		kspace_style pppm 1.0e-5

		variable lambda equal ramp(1.0,0.0)
		variable q1 equal -0.1590*v_lambda
		variable q2 equal -0.1060*v_lambda
		variable q3 equal 0.0530*v_lambda

		fix ADAPT all adapt/fep 10 &
		pair lj/class2/coul/long/soft lambda 15 68 v_lambda &
		atom charge 6 v_q1 &
		atom charge 7 v_q2 &
		atom charge 8 v_q3 &
		after yes

		thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
		thermo_modify line one
		thermo 100

		fix 1 all nvt temp 300 300 100
		run 100000

		write_data data.after_heptane_deletion

Admin message