# ==================================================================== # Define variables # ==================================================================== # input data file variable lmp_data string data.water # temperature and pressure variable T equal 350 variable p equal 3/0.101325 # interactions / rcut variable rcut equal 12 # number of steps / timestep variable nstep equal "10000000" variable dt equal 2 # output variable freq_thermo equal "100" # thermo output every variable freq_frame equal "10000" # frame output every variable freq_snap equal "v_nstep/10" # xyz output every for safety (rerun) # ==================================================================== # Initialization # ==================================================================== units real boundary p p p dimension 3 atom_style full # ==================================================================== # Force Field # ==================================================================== read_data ${lmp_data} #replicate 5 5 5 # 1 WH # 2 WO mass 1 1.008 mass 2 15.9994 pair_style lj/cut/tip4p/long 2 1 1 1 0.1546 ${rcut} pair_modify mix arithmetic pair_coeff 1 1 0 0 pair_coeff 1 2 0 0 pair_coeff 2 2 0.1852 3.1589 # 1 WH-WO bond_style harmonic bond_coeff 1 900 0.9572 # 5 WH-WO-WH (fix) angle_style harmonic angle_coeff 1 124 104.52 # Coulomb interaction kspace_style pppm/tip4p 1.0e-4 #special_bonds lj/coul 0.0 0.0 0.0 group o type 2 group water type 1 2 # ==================================================================== # Constraints # ==================================================================== fix fixtip4p all shake 0.0001 20 10 b 1 a 1 # ==================================================================== # 1. RELAX / NVE limit # ==================================================================== velocity all create $T 87654 dist gaussian mom yes rot yes fix thermostat all temp/berendsen ${T} ${T} 100.0 #fix barostat all press/berendsen aniso ${p} ${p} 1000.0 thermo ${freq_thermo} thermo_style custom step cpuremain temp press etotal pe ke epair ecoul evdwl ebond eangle edihed thermo_modify flush yes dump dtrj all custom 100 ${lmp_data}.lammpstrj id type x y z mol dump dsnap all custom ${freq_frame} ${lmp_data}_*.lammpstrj id type x y z mol dump dxyz all xyz 100 ${lmp_data}_*.xyz dump_modify dxyz element H O reset_timestep 0 timestep ${dt} run 50000 undump dtrj undump dsnap write_restart restart.RELAX01 print "01.RELAX done"