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Re: [lammps-users] Change pair style
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Re: [lammps-users] Change pair style


From: "James Kress" <jimkress_58@...5633...>
Date: Mon, 18 Sep 2017 12:35:28 -0400

> yes.  you can change the pair style in-between successive runs.

The change the pair style response you received about changing pair styles was from Steve.  I will defer to him as he has vastly more experience with LAMMPS than I.

 

My only intent was to make sure you were aware of potential consequences of changing pair-styles (or force fields).

 

Jim

 

From: Rajesh [mailto:creativeidleminds@...92......]
Sent: Monday, September 18, 2017 11:46 AM
To: James Kress <jimkress_58@...5633...>
Cc: Steve Plimpton <sjplimp@...24...>; LAMMPS Users Mailing List <lammps-users@...239...forge.net>
Subject: RE: [lammps-users] Change pair style

 

Dear Jim

Thank you for your advice. I will. I think modify_pair is the right command to change pair style?

 

Thank you

 

Rajesh

 

On Sep 18, 2017 21:09, "James Kress" <jimkress_58@...5633...> wrote:

> yes.  you can change the pair style in-between successive runs.

 

However, if you equilibrate with one pair style (Tersoff ) and use that equilibrated system with Reax, it will be highly improbable that the Reax system will be equilibrated.  You will have to re-equilibrate the system using the Reax pair style.

 

Jim

 

From: Rajesh [mailto:creativeidleminds@...24...]
Sent: Monday, September 18, 2017 11:28 AM
To: Steve Plimpton <sjplimp@...24...>
Cc: LAMMPS Users Mailing List <lammps-users@lists.sourceforge.net>
Subject: Re: [lammps-users] Change pair style

 

Thank you!  Steve.

 

On Sep 18, 2017 20:26, "Steve Plimpton" <sjplimp@...24...> wrote:

yes.  you can change the pair style in-between successive runs.

Steve

 

On Sun, Sep 17, 2017 at 12:47 AM, Rajesh <creativeidleminds@...24...> wrote:

Dear users,

I want know whether we can change the pair style during simulations in lammps? Suppose earlier I have Tersoff pair style and now after relaxing the structure I want to use ReaxFF. Is it possible?

 

 

Thank you.

 

Rajesh

 

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