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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 30 Aug 2017 16:54:08 -0400



On Wed, Aug 30, 2017 at 4:47 PM, Meral Sharkas via lammps-users <lammps-users@lists.sourceforge.net> wrote:
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?

it is much safer to not include coulomb in the tabulation as there are many, many ways to make mistakes, but rather add it with hybrid/overlay to the tabulated potential during the simulation.

axel.

 

Thank you in advance
Regards

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.