Dear Julian,
Thanks for your reply.
I have posted this question in the LAMMPS forum. https://matsci.org/t/coulombic-energy-comparsion-between-same-model-with-different-bond-terms/62050
The point is that the different bond topologies in lammps and gulp. therefore, the ‘o14 0.5’ excludes different non-bonded interactions, and the monopole-monopole (total) term in gulp gives a different coulombic energy.
the problem in my case is how to exclude the Cu-Cu bond from bond topology in gulp.
I have tried to output the connectivity for both cases with or without Cu-Cu bond term, but the results are the same.
here are my gin files for both cases with or without Cu-Cu bond term.
single_no-Cu-Cu.gin (10.7 KB)
single.gin (10.6 KB)
no_Cu-Cu.got (23.5 KB)
Cu-Cu.got (23.8 KB)
for both got files, you can see the monopole-monopole (total) term is the same, but actually, the bond topology is different, hence the excluded non-bonded interaction should be also different.
How can I make gulp distinguish that the bond topology is different in two gin files.
Thank you again.
wang