Dear all,
I am a naive user of lammps and want to calculate
coulomb energy between two atoms. The charges on each atom is +1.0. I
use the following input file for lammps,
units real
atom_style full
pair_style lj/cut/coul/long 10.0
kspace_style pppm 1.0e-4
read_data twoatoms_check_autopsf.data
timestep 1.0
thermo_style custom evdwl ecoul epair emol elong etail
thermo 0
run 1
The coulomb energy as in the output file as follows:
E_vdwl E_coul E_pair E_mol E_long E_tail
0 106.01143 -94.573617 0 -200.58504 0
The distance between two atoms is 9.29. I think the coulomb energy
value is too high. I want to ask whether the procedure that i followed
is correct. Why you expect such a high value coulomb energy for two
atoms.?
Thanks for a reply in advance,
Mohan Maruthi