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Re: [lammps-users] Carbon-Carbon Long range inteaction using Lj potential
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Re: [lammps-users] Carbon-Carbon Long range inteaction using Lj potential


From: Steve Plimpton <sjplimp@...24...>
Date: Tue, 12 Sep 2017 08:15:49 -0600

There is no option with lj/cut to "turn-off" interactions below a cutoff.
You can tabulate your own pairwise potential that does whatever
you wish for r < 2, and use it with pair table, and make it part
of pair hybrid/overlay.

Steve

On Thu, Sep 7, 2017 at 8:55 AM, Nasiri, Samaneh <samaneh.nasiri@...4839...> wrote:

Dear Steve,

I am sorry but I really did not get it. What I am trying to say is that is there a way to turn off  LJ potential if r< 2 angstrom? I just need the LJ potential to work for long range interaction.

Thanks,
Samaneh
--
Samaneh Nasiri, M.Sc.
Doctorate Candidate at Institute for Materials Simulation (WW8)

Department of Materials Science
Friedrich-Alexander-University Erlangen-Nürnberg

Dr.-Mack-Str. 77, 90762 Fürth, Germany
Room: 2.024
phone: +49 911 65078-65065
fax:   +49 911 65078-65066

From: Steve Plimpton [sjplimp@...24...]
Sent: Wednesday, June 14, 2017 4:33 PM
To: Nasiri, Samaneh
Subject: Re: [lammps-users] Carbon-Carbon Long range inteaction using Lj potential

Pair style hybrid or hybrid/overlay simply uses the sub-styles
you specify.  It's up to you to insure that summing multiple
pair styles or using different ones for different atom types
makes sense and does what you want.  I.e. whether 2
pair styles "interfere" is up to you to determine.

Steve

On Tue, Jun 13, 2017 at 7:13 AM, Nasiri, Samaneh <samaneh.nasiri@...4839...> wrote:

Dear Lammps Users,

I am using Pt-C tersoff potential introduced by Albe(2002) in order to simulate the interaction between platinum and carbon. This potential described short-ranged the Pt-Pt, Pt-C and C-C (r < 2 Angstrom) force fields. I need to add longer-ranged interactions for Carbon-Carbon (2 < r < cutoff). If I use a hybrid potential (Pt_c_tersoff and LJ) how to make sure that LJ potential has no interfere with short-ranged field?

Thanks in advance,
Samaneh

--
Samaneh Nasiri, M.Sc.
Doctorate Candidate at Institute for Materials Simulation (WW8)

Department of Materials Science
Friedrich-Alexander-University Erlangen-Nürnberg

Dr.-Mack-Str. 77, 90762 Fürth, Germany
Room: 2.024
phone: +49 911 65078-65065
fax:   +49 911 65078-65066

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