echo both units real boundary p p p timestep 1 atom_style full bond_style harmonic angle_style harmonic read_data solvate.data bond_coeff 1 469.0 0.9572 #H-O #bond_coeff 2 450.0 1.418 #C-C angle_coeff 1 85.0 104.52 #H-O-H set type 1 charge 0.5564 set type 2 charge -1.1128 pair_style lj/cut/tip4p/cut 2 1 1 1 0.1546 10.0 pair_coeff 1 1 0.0 0.0 #H-H pair_coeff 2 2 0.1852 3.1589 #O-O pair_coeff 1 2 0.0 0.0 #H-O #kspace_style pppm/tip4p 1.0e-6 #kspace_style pppm 1e-6 neighbor 2 bin neigh_modify delay 0 every 1 check yes min_style cg minimize 1.0e-4 1.0e-6 100 1000 group solvent type 1 2 fix rigid all shake 1.0e-6 500 0 b 1 a 1 fix 1 solvent npt temp 298.0 298.0 100.0 iso 1.0 1.0 100.0 velocity solvent create 298.0 12345678 dist uniform #Apply Nose-Hoover termostate on water molecules thermo 1000 thermo_style custom step temp pe ke density log logequi.txt dump 1 all custom 1000 dump.lammpstrj id type x y z run 1000000 #2ns 2000000 undump 1 reset_timestep 0 ############################# fix 2 solvent nvt temp 298.0 298.0 100 thermo 1000 thermo_style custom step temp pe ke etotal log logequi2.txt dump 2 all custom 1000 dump2.lammpstrj id type x y z run 1000000 #2ns 2000000 undump 2 reset_timestep 0 ############################# fix 3 solvent nve thermo 1000 thermo_style custom step temp pe ke etotal log logequi3.txt dump 3 all custom 1000 dump3.lammpstrj id type x y z run 10000 #0.01ns undump 3 reset_timestep 0 ==================================