units real atom_style charge boundary p p s dielectric 0 pair_style reax/c lmp_control read_data data.hexan_dreiding_ms_charge_reax pair_coeff * * ffield.reax 2 1 5 neighbor 2.0 bin neigh_modify every 1 delay 0 check yes thermo_style multi variable input index in.SC6H13 variable sname index SC6H13 print . print ========================================== print "500 steps CG Minimization" print ========================================== print . fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c dump 1 all atom 25 ${sname}_min.lammpstrj dump_modify 1 image yes scale yes thermo 10 min_style sd minimize 1.0e-4 1.0e-4 500 5000 min_style cg minimize 1.0e-4 1.0e-4 500 5000 undump 1 minimize 1.0e-4 1.0e-4 500 5000 print . print ================================================ print "NPT dynamics with an isotropic pressure of 1atm." print ================================================ print . timestep 1.0 fix 3 all npt temp 300.0 300.0 100.0 x 1.0 1.0 2000.0 y 1.0 1.0 2000.0 thermo 100 thermo_style multi restart 10 ${sname}_npt.restart1 ${sname}_npt.restart2 dump 1 all atom 5000 ${sname}_npt.lammpstrj dump_modify 1 image yes scale yes run 7500000 # run for 15 ns unfix 3 undump 1 undump 2