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units real
dimension 3
boundary p p p
atom_style atomic
newton on
timestep 1.0
read_data methanol.data
velocity all create 300.0 16802 dist gaussian
pair_style table spline 15000
pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0
neigh_modify delay 0 every 1 check yes one 10000
neighbor 12.0 bin
thermo 500
thermo_style custom step temp pe etotal press vol
variable STEP equal step
variable TEMP equal temp
## volume from cubic angstroms to cubic nm
variable VOL equal vol/1000.0
## pressure from atm to bar
variable PRESS equal press*1.01325
variable PXX equal pxx*1.01325
variable PYY equal pyy*1.01325
variable PZZ equal pzz*1.01325
variable PXY equal pxy*1.01325
variable PXZ equal pxz*1.01325
variable PYZ equal pyz*1.01325
## energy from kcal/mol to kJ/mol
variable KE equal ke*4.184
variable PE equal pe*4.184
variable UVDW equal evdwl*4.184
##### SPECIAL COMMANDS FOR FIX_BOCS #####
# 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
# Report the modified pressure
thermo_modify press 1_press
## Uncomment to save some data from simulation to files
#fix print_temp all print 500 "${STEP} ${TEMP}" file temp.dat screen no
#fix print_vol all print 500 "${STEP} ${VOL}" file vol.dat screen no
#fix print_press all print 500 "${STEP} ${PRESS}" file press.dat screen no
#fix print_ke all print 500 "${STEP} ${KE}" file kinetic_E.dat screen no
#fix print_pe all print 500 "${STEP} ${PE}" file potential_E.dat screen no
#fix print_ve all print 500 "${STEP} ${UVDW}" file vdw_E.dat screen no
#fix print_press_tens all print 500 "${STEP} ${PXX} ${PYY} ${PZZ} ${PXY} ${PXZ} ${PYZ}" file press_tens.dat screen no
#fix print_PV_eos all print 500 "${VOL} ${PRESS}" file pv_eos.dat screen no
## Prints a configuration to dump.txt every 500 steps
#dump 1 all custom 500 dump.txt id type x y z fx fy fz
# Write restart files to continue simulations
#restart 10000 state1.restart state2.restart
## Run for this many steps
run_style verlet
run 10000
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