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Update methanol.lmp

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Michael DeLyser 2018-05-02 11:28:44 -04:00 committed by GitHub
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examples/USER/bocs/methanol.lmp
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@ -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