calculation of total interaction energy between two group of atoms with respect to distance


Lammps users,
I am using Lammps version (16 March 2018). I want to compute total interaction energy ( LJ+columb) between uranyl-zeolite, uranyl-water with respect to their corresponding distance. I inserted the following commands in my Lammps input file but it is showing error in the output file. I have attached my input file. Any help will be highly appreciated.

calculation of interaction energy between zeolite and uranyl ion

compute 1 uranyl group/group zeolite pair yes kspace yes
compute 2 uranyl group/group water pair yes ksapce yes


variable en1 equal c_1
variable en2 equal c_2

fix 7 uranyl print “{dist} {en1}” file uz.dat screen no
fix 8 water print “{dist} {en2}” file uw.dat screen no

With Regards
Shamimul Ahsan

in.unzeowater_v2 (7.35 KB)

what error?