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

From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 7 Jul 2017 08:26:09 -0600

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.


On Thu, Jul 6, 2017 at 9:34 AM, Meral Sharkas via lammps-users <lammps-users@...463...t> 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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