Hi,
I am using pair style morse for my simulation and it seems that
it does not take care of the energy due to coulomb interaction. It is
always zero irrespective of the charges on the atoms. I am using 19th
March version of LAMMPS. A quick search through grep command (on
eng_coul etc ) apparently meant to me that same is perhaps true for some
of the other pair styles including morse style. I am not sure if i am
missing anything. I appreciate any input on this matter. Thanking in
advance.
Thanks
Arnab
Hi,
I am using pair style morse for my simulation and it seems that
it does not take care of the energy due to coulomb interaction. It is
there are no charges with pair style morse.
why should there be any coulomb interaction?
axel.
The Morse pair potential does not include Coulombic terms, just
what's in the equation on the doc/pair_morse.html page.
Similar to Buckingham, you could write a morse/coul/cut or
morse/coul/long potential that would do both, but I'm not
sure that is a good idea. Morse potentials may not be parameterized
to include Coulombic interactions.
Steve
Hi,
Thanks for the clarification. I will try that. My system is
actually a set of super atoms. As far as the parameterization of the
Morse potential goes, i am calculating it myself using atomistic system
with no charge on any atom and then now i am trying to see what if i put
some charges on the super atom based on the atomistic charges of the
system.
Thanks
Arnab
Steve Plimpton wrote: