Loading examples/USER/bocs/methanol.lmp +1 −5 Original line number Diff line number Diff line Loading @@ -42,12 +42,8 @@ variable UVDW equal evdwl*4.184 # ID group-ID style_name thermostat T_init T_end T_couple barostat P_start P_end P_couple pmatch_basis avg_vol N_sites N_coeffs coeff1 coeff2 fix 1 all bocs temp 300.0 300.0 100.0 cgiso 0.986 0.986 1000.0 analytic 66476.015 968 2 245030.10 8962.20 # Compute the modified pressure compute bocsPress all pressureBocs thermo_temp # Report the modified pressure thermo_modify press bocsPress # Use the modified pressure for fix bocs instead of thermo_press fix_modify 1 press bocsPress thermo_modify press 1_press Loading Loading
examples/USER/bocs/methanol.lmp +1 −5 Original line number Diff line number Diff line Loading @@ -42,12 +42,8 @@ variable UVDW equal evdwl*4.184 # ID group-ID style_name thermostat T_init T_end T_couple barostat P_start P_end P_couple pmatch_basis avg_vol N_sites N_coeffs coeff1 coeff2 fix 1 all bocs temp 300.0 300.0 100.0 cgiso 0.986 0.986 1000.0 analytic 66476.015 968 2 245030.10 8962.20 # Compute the modified pressure compute bocsPress all pressureBocs thermo_temp # Report the modified pressure thermo_modify press bocsPress # Use the modified pressure for fix bocs instead of thermo_press fix_modify 1 press bocsPress thermo_modify press 1_press Loading
