1# LAMMPS input file for 50.0% methanol mole fraction solution 2# with 2500 methanol molecules in implicit water. 3# 4# 5# Author: David Rosenberger, van der Vegt Group, TU Darmstadt 6# 7# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019) 8 9 10# Initialize simulation box 11dimension 3 12boundary p p p 13units real 14atom_style molecular 15 16# Set potential styles 17pair_style hybrid/overlay table spline 500 local/density 18 19# Read molecule data and set initial velocities 20read_data methanol_implicit_water.data 21velocity all create 3.0000e+02 12142 rot yes dist gaussian 22 23# Assign potentials 24pair_coeff 1 1 table methanol_implicit_water.pair.table PairMM 25pair_coeff * * local/density methanol_implicit_water.localdensity.table 26 27 28 29 30#Recentering during minimization and equilibration 31fix recentering all recenter 0.0 0.0 0.0 units box 32 33#Thermostat & time integration 34timestep 1.0 35thermo 100 36thermo_style custom etotal ke pe temp evdwl 37 38#minimization 39minimize 1.e-4 0.0 1000 1000 40 41#set up integration parameters 42fix timeintegration all nve 43fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 59915 44 45#Equilibration (for realistic results, run for 2000000 steps) 46reset_timestep 0 47thermo 200 48thermo_style custom etotal ke pe temp evdwl 49 50#run equilibration 51run 2000 52 53#turn off recentering during production run 54unfix recentering 55 56 57#setup trajectory output 58dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element 59dump_modify myDump element M 60dump_modify myDump sort id 61 62#run production (for realistic results, run for 10000000 steps) 63reset_timestep 0 64thermo 1000 65thermo_style custom etotal ke pe temp evdwl 66run 10000 67 68 69