From 7a4b6526dedfed96e81de58840997bdd3aae9851 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis <evoyiatzis@gmail.com> Date: Mon, 14 Jan 2019 09:52:28 +0100 Subject: [PATCH] Create in.deletion --- .../USER/fep/C7inEthanol/fep10/in.deletion | 57 +++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 examples/USER/fep/C7inEthanol/fep10/in.deletion diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion new file mode 100644 index 0000000000..a7f09d09ba --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion @@ -0,0 +1,57 @@ +# 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 -- GitLab