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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: Steve Plimpton <sjplimp@...24...>
Date: Wed, 23 Aug 2017 13:34:10 -0600

There is no energy for EAM beyond the cutoff.  It is not
like LJ in that respect.  The energy goes to 0.0 at the
cutoff.

Steve

On Mon, Aug 21, 2017 at 11:22 AM, rbasir <rbasir@...3833...> wrote:
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@...396...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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