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Re: [lammps-users] system validation
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Re: [lammps-users] system validation


From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Sat, 8 Jul 2017 13:02:36 +0000 (UTC)

Thank you very much Steve for your help.
May I ask please what program can open .mod files in the Elastic directory?

Regards
Meral

Sent from Yahoo Mail on Android

On Fri, Jul 7, 2017 at 5:26 PM, Steve Plimpton
<sjplimp@...24...> wrote:
You can do both.  Verifying a potential is "valid" is a broad topic.
For the former (relax, lattice const) see the examples/ELASTIC
dirs which illustrate how to do this for a crystal.

Steve

On Thu, Jul 6, 2017 at 9:34 AM, Meral Sharkas via lammps-users <lammps-users@...459...ourceforge.net> wrote:
Dear Lammps users, 

May I ask please, if I want to validate that the structure and the interatomic potential I used are a good representative for an original system, can I relax the box at zero kelvin and see if the properties of the box (lattice constant - density ) are still the within the experimental range or should I equilibrate the system with a convenient method and check the properties of the system? 

Thank you 

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