variable seed equal 381027 variable name string CSH-water log log.${name} units metal atom_style full bond_style harmonic dihedral_style none improper_style none angle_style harmonic #pair_style hybrid/overlay coul/long 12.0 lj/cut 12.00 pair_style lj/cut 12.00 read_data data.CSH_anhydrous #extra/bond/types 222 extra/angle/types 121 extra/atom/types 232 #data.water # molecule watermol mol.water group water type 5 6 #replicate 3 3 3 mass 1 28.065 #Si mass 2 16.00 #O mass 3 40.078 #Ca mass 4 40.078 #Caw mass 5 16.00 #Ow mass 6 1.00 #Hw set type 1 charge 1.72 set type 2 charge -1.1608219 set type 3 charge 1.43 set type 4 charge 1.70 set type 5 charge -0.82 set type 6 charge 0.41 #pair_coeff * * coul/long #pair_coeff * * lj/cut 0.000000 0.100000 0.0000000 #pair_coeff 1 2 lj/cut 0.2433e-4 3.6716 #pair_coeff 2 2 lj/cut 0.5392e-1 3.0687 #pair_coeff 2 3 lj/cut 0.3773e-4 4.898 #pair_coeff 2 4 lj/cut 0.6331e-4 4.898 #pair_coeff 1 5 lj/cut 0.2299e-4 3.6298 #pair_coeff 3 5 lj/cut 0.3802e-4 4.898 #pair_coeff 4 5 lj/cut 0.2617e-4 5.0168 #pair_coeff 5 5 lj/cut 6.74E-03 3.5532 #from clayff #pair_coeff 2 5 lj/cut 0.2278e-3 4.7557 pair_coeff * * 0.000000 0.100000 0.0000000 pair_coeff 1 2 0.2433e-4 3.6716 pair_coeff 2 2 0.5392e-1 3.0687 pair_coeff 2 3 0.3773e-4 4.898 pair_coeff 2 4 0.6331e-4 4.898 pair_coeff 1 5 0.2299e-4 3.6298 pair_coeff 3 5 0.3802e-4 4.898 pair_coeff 4 5 0.2617e-4 5.0168 pair_coeff 5 5 6.74E-03 3.5532 #from clayff pair_coeff 2 5 0.2278e-3 4.7557 #H2O SPC/Fw bond_coeff 1 45.93 1.012 angle_coeff 1 3.29136 113.24 #pair_modify table 0 kspace_style none #pppm 1.0E-4 neighbor 1.0 bin neigh_modify delay 4 every 2 check yes timestep 0.001 dump id all atom 1000 dump.${name} thermo 10 thermo_style custom step pe ke temp press density vol atoms #fix m1 all rigid/nvt/small molecule temp 300 300 100 mol watermol #fix_modify m1 dynamic/dof no variable tfac equal 5.0/3.0 fix g1 all gcmc 10 100 100 0 27868 300 0.1 0.01 mol watermol tfac_insert ${tfac} group water #rigid m1 # maxangle 180 full_energy #fix g1 all gcmc 10 100 100 0 17868 300 0.0 0.01 mol watermol pressure 100 fix r3 all nvt temp 300.0 300.0 1.0 run 900 #unfix r3 #--------- Stabalize structure------- #velocity all create 300.0 ${seed} dist gaussian rot yes mom yes #velocity all create 300.0 3369215 loop local rot yes mom yes #fix r3 all nvt temp 300.0 300.0 1.0 #run 200000 #unfix r3 #write_data data.${name}-NVT #fix r4 all npt temp 300.0 300.0 1.0 x 0.0 0.0 10.0 y 0.000 0.000 10.0 z 0.00 0.00 10.0 pchain 10 drag 2.0 #1 GPa #fix r4 all npt temp 100.0 100.0 1.0 iso 0.0 0.0 10.0 drag 2.0 #0.0 GPa #run 200000 #unfix r4 #write_data data.${name}-NPT