# ----------------- Init Section ----------------- units real # angstroms, kCal/mole, Daltons, Kelvin | atom_style full # select column format for Atoms sectioninclude "system.in.init" pair_style lj/cut 10.0 #charmm/coul/long 9.0 10.0 10 # params needed: epsilon sigma bond_style harmonic # parameters needed: k_bond, r0 angle_style harmonic # parameters needed: k_theta, theta0 dihedral_style opls pair_modify mix arithmetic # using Lorenz-Berthelot mixing rules boundary p p p # ----------------- Atom Definition Section ----------------- read_data "system.data" # ----------------- Settings Section ----------------- bond_coeff 1 340.0000 1.0900 # CT - HC angle_coeff 1 33.0000 107.8000 # HC - CT -HC pair_coeff 1 1 0.06600 3.50000 # lj/cut/coul/long opls_138 - opls_138 pair_coeff 2 2 0.03000 2.50000 # lj/cut/coul/long opls_140 - opls_140 # ----------------- Run Section ----------------- timestep 0.01 molecule MTN mtn.txt group GAS type 1:2 region insert block 10 50 10 50 10 50 thermo_style custom cpuremain temp press density atoms thermo 100 thermo_modify flush yes fix 1 all gcmc 10 100 100 0 29878 300 0 0.01 mol MTN pressure 100 region insert restart 1500 sim_ngpu.restart sim_ngpu.restart run 10000 write_data INSERT_region_equi.data