Hello All,
I have the following script which I am trying to implement. I keep on getting an error about invalid atom type in ‘fix gcmc’ command. I want to just implement MC moves and not perform any molecule insertions/deletions. Somehow, i’m unable to debug the script. I don’t require the mol option to be turned on. Can anyone help me out with this?
clear
units si
dimension 3
boundary p p p
atom_style full
read_data xyz.data
include forcefield.xyz
group grp type 1 2
neighbor 2.0e-10 bin
neigh_modify delay 0 every 1 check yes one 7000
velocity ch create 500 36990 dist gaussian
fix 4 grp nvt temp 500 500 1.0e-13
fix 5 grp gcmc 100 0 100 1 54341 500.0 -2.1 0.5 full_energy
thermo 20
compute vir_p all pressure NULL virial
variable v_press1 equal c_vir_p[1]
variable v_press2 equal c_vir_p[2]
variable v_press3 equal c_vir_p[3]
variable v_press4 equal c_vir_p[4]
variable v_press5 equal c_vir_p[5]
variable v_press6 equal c_vir_p[6]
variable vir_press equal (v_v_press1+v_v_press2+v_v_press3+v_v_press4+v_v_press5+v_v_press6)
thermo_style custom step temp press v_vir_press vol density pxx pyy pzz pxy pxz pyz pe ke etotal epair ebond eangle edihed
thermo_modify lost warn norm no
timestep 1.0e-15
run 20000
write_data final.data