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Re: [lammps-users] Calculate tail correction for EAM potential
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Re: [lammps-users] Calculate tail correction for EAM potential


From: rbasir <rbasir@...3833...>
Date: Mon, 21 Aug 2017 17:22:11 +0000

Thanks Steve, I wrote a code which coupled with lammps to perform Gibbs ensemble hybrid Monte Carlo and it works for lj system and for lj system I had to include energy beyond the cut off( tail correction) now I want to simulate liquid alloys and I'm wondering how I can calculate energy beyond the cutoff for eam potential. Is that possible?

Thanks,


From: Steve Plimpton <sjplimp@...24...>
Sent: Monday, August 21, 2017 1:17:56 PM
To: rbasir
Cc: lammps-users@lists.sourceforge.net
Subject: Re: [lammps-users] Calculate tail correction for EAM potential
 
There is no tail correction for EAM.  It goes smoothly
to 0.0 at the cutoff.

Steve

On Sun, Aug 20, 2017 at 8:14 AM, rbasir <rbasir@...7069....> wrote:
Dear all,

There is a command( pairmodify tail yes) which can calculate long-range correction for LJ potential but it does not work EAM potential. Does anyone know how to calculate tail correction for EAM potentials?

Thanks,
Ramin

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