# hydrate units real dimension 3 boundary p p p neighbor 5.0 nsq neigh_modify delay 0 every 1 check yes atom_style full read_data data2.data pair_style lj/cut/coul/long/tip4p 4 3 2 2 0.125 12.0 10.0 pair_coeff 1*2 1*2 0.013 3.730 pair_coeff 1*2 3 0.000 1.865 pair_coeff 1*2 4 0.046 3.447 pair_coeff 3 3*4 0.000 0.000 pair_coeff 4 4 0.16275 3.16435 bond_style harmonic bond_coeff 1 4.6 1.1130 bond_coeff 2 4.6 0.9572 angle_style harmonic angle_coeff 1 0.32 109.47 angle_coeff 2 0.5 104.52 kspace_style pppm/tip4p 0.00001 #kspace_style ewald 0.00001 #minimize 0.0001 0.000001 1000 1000 group all type 1 2 3 4 group water type 3 4 group methane type 1 2 velocity all create 260.0 2244352 #velocity all scale 260.0 # process 1 timestep 0.005 thermo_style custom step temp press vol etotal thermo_modify flush yes thermo 10 fix 1 water shake 0.00001 50 0 b 2 a 2 fix 2 all npt temp 260.0 260.0 100.0 iso 30.0 30.0 1000.0 #fix 3 all nvt 260.0 260.0 10000.0 #fix 4 all nve fix 5 all temp/rescale 10 258.0 262.0 1.0 0.5 dump 1 all custom 2000 result2.result id mol type x y z xu yu zu ix iy iz vx vy vz fx fy fz q dump 2 all xyz 100 result1_xyz.result run 200000000 #runtime=1ns