#SPCE_water input file #variable command variable mu index -0.25 variable disp index 0.5 variable temp index 298 variable tfac equal 3.0/3.0 #global setting units metal dimension 3 atom_style full pair_style lj/cut/coul/long 14.0 kspace_style ewald 0.0001 bond_style harmonic angle_style harmonic read_restart SPCE_water_01.save #change_box all x final -10 40 y final -10 40 z final -10 40 pair_coeff 1 1 6.73853e-3 3.16556 pair_coeff 1 2 0.0 0.0 pair_coeff 2 2 0.0 0.0 bond_coeff 1 24.0291 1.0 angle_coeff 1 1.98472 109.47 molecule h2omol H2O.txt #MD setting group water type 1 2 neighbor 2.0 bin neigh_modify every 1 delay 1 check yes velocity all create ${temp} 54654 timestep 0.0001 run_style verlet #minimize 1.0e-4 1.0e-6 100 1000 reset_timestep 0 #rigid constrints with thermostat fix wshake water shake 0.0001 20 0 t 1 2 mol h2omol fix mynvt all nvt temp ${temp} ${temp} 0.1 #define dynamic temperature compute_modify thermo_temp dynamic/dof yes compute_modify mynvt_temp dynamic/dof yes timestep 0.0001 run 10000 reset_timestep 0 #gcmc calculation fix mygcmc water gcmc 10 100 0 0 54341 ${temp} ${mu} ${disp} mol & h2omol tfac_insert ${tfac} group water shake wshake #atom counts variable oxygen atom "type==1" variable hydrogen atom "type==2" group oxygen dynamic all var oxygen group hydrogen dynamic all var hydrogen variable nO equal count(oxygen) variable nH equal count(hydrogen) #output variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH thermo 1000 #dump mydump all atom 100 dump.atom #dump 1 all dcd 1000 SPCE_water_01.dcd dump 2 all xyz 1000 SPCE_water_01.xyz dump_modify 2 element O H #run run 10000 write_restart SPCE_water_02.save