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Create in.deletion

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Evangelos Voyiatzis 2019-01-14 09:52:28 +01:00 committed by GitHub
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examples/USER/fep/C7inEthanol/fep10/in.deletion Normal file
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# 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 1*5 6*8 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