diff --git a/examples/USER/bocs/methanol.lmp b/examples/USER/bocs/methanol.lmp index 13a71aa67e..cb0a9420f0 100644 --- a/examples/USER/bocs/methanol.lmp +++ b/examples/USER/bocs/methanol.lmp @@ -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