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[lammps-users] Tabulated potential and long range interaction
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[lammps-users] Tabulated potential and long range interaction


From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Wed, 30 Aug 2017 20:47:41 +0000 (UTC)

Dear lammps users,

I created my tabulated potential for born Mayer potential and ZBL potential , then I used  "pair_style hybrid/overlay table linear 10000 ewald coul/long 10" command to combine the long range potential. I got very high temperature and pressure system.

I troubled shoot the problem by once involving the colombic range and once removing it, and I used the "pair_write" command, I found that the potential curve is nearly the same in both cases as if the tabulated potential contains a long range..

I read on the mailing list some of the colleagues were talking about excluding the colombic part from the potential, however my potentials are both for short ranges

Vb=Ae^-r/rho  (A,rho are constants)
Vzbl= coloumbic potential* screening function

Can someone help me what am I missing here, is it a problem of cut off distances, should i exclude some terms from the potential or another thing?

Thank you in advance
Regards