# NVE production # Initialization units real atom_style full boundary p p p # Atom Definition pair_style lj/cut/coul/long 12 pair_modify tail yes pair_modify mix arithmetic special_bonds lj 0.000000 0.000000 0.500000 special_bonds coul 0.000000 0.000000 0.833300 bond_style harmonic angle_style harmonic #dihedral_style charmm #improper_style cvff read_restart B-nvt.restart velocity all scale 300.0 # Settings neighbor 2.0 bin neigh_modify delay 0 every 1 check yes timestep 1 kspace_style pppm 0.00001 # GROUPINGS (Select all that apply) #fix spce if have water in system, hbond for other systems fix spce all shake 0.0001 20 0 m 1.0 a 1 #fix hbond all shake 0.0001 20 0 m 1.0 # Running and Output variable dens equal "1.660538863*(mass(all) / vol)" thermo 100 dump 12 all custom 50 dump.nve-pro.xyz id mol type x y z xu yu zu dump_modify 12 sort id restart 100 A-nvepro.restart B-nvepro.restart fix mynve all nve thermo_style custom step temp epair emol pe ke etotal press vol enthalpy v_dens run 10000000 # 10ns of runtime in NVE unfix mynve