# Graphite vs CO2. Meng 2016 dimension 3 units metal boundary p p f neighbor 2.0 nsq neigh_modify every 1 atom_modify map array atom_style full read_restart restart.equil mass 1 12.00 # G-Graphit mass 2 12.00 # C-CO2 mass 3 16.00 # O-CO2 variable T equal 600.0 variable Gtype equal 1 variable Ctype equal 2 variable Otype equal 3 variable CO2bond equal 1 variable CO2angle equal 1 # CO2 potential (Meng) pair_style hybrid lj/cut/coul/long 12.0 12.0 lj/cut 12.0 #kspace_style ewald 1.0e-4 kspace_style pppm 1.0e-4 pair_modify tail yes bond_style harmonic angle_style harmonic dihedral_style none # Graphene potential: pair_coeff ${Gtype} ${Gtype} lj/cut 2.418e-3 3.059 # Graphene-Graphene # CO2 potential (EPM Meng) pair_coeff ${Ctype} ${Ctype} lj/cut/coul/long 2.424e-3 2.757 # C-C pair_coeff ${Otype} ${Otype} lj/cut/coul/long 6.938e-3 3.033 # O-O pair_coeff ${Ctype} ${Otype} lj/cut/coul/long 4.101e-3 2.892 # C-O # Interface potential (EPM Meng) pair_coeff ${Gtype} ${Ctype} lj/cut 2.418e-3 3.059 # Graphene-C pair_coeff ${Gtype} ${Otype} lj/cut 4.091e-3 3.197 # Graphene-O # Bond and angles coeffs bond_coeff * 0.0 0.0 # Zero by default angle_coeff * 0.0 0.0 # Zero by default # CO2 bond_coeff ${CO2bond} 0.0 1.149 # CO2 bond (EPM Meng) angle_coeff ${CO2angle} 0.0 180 # CO2 angle (EPM Meng) # Boundary conditions fix walls all wall/reflect zlo EDGE zhi EDGE fix freeze Graphene setforce 0.0 0.0 0.0 # Time integration + thermostat ############## Here the problem is ############## #fix rnvt CO2 rigid/small molecule fix CO2shake CO2 shake 1.0e-4 20 0 a ${CO2angle} b ${CO2bond} #fix CO2shake1 CO2 shake 1.0e-4 20 0 a ${CO2angle} #fix CO2shake2 CO2 shake 1.0e-4 20 0 b ${CO2bond} fix CO2nve CO2 nve ################################################# compute tempmobile mobile temp # Control variable variable grnum equal count(Graphene) variable Carnum equal count(Graphene)+1 variable Ox1ID equal count(Graphene)+2 variable Ox2ID equal count(Graphene)+3 #variable distz equal bound(CO2,zmin)-bound(Graphene,zmax) variable distz equal z[${Carnum}]-bound(Graphene,zmax) kspace_modify slab 3.0 dump 1 all custom 100 Restart.lammpstrj id type x y z velocity CO2_C set 0 0 -20 units box velocity CO2_O1 set 0 0 -20 units box velocity CO2_O2 set 0 0 -20 units box thermo 100 thermo_style custom step c_tempmobile v_distz run 10000