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Re: [lammps-users] unreacted force field for MD simulation of HMX
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Re: [lammps-users] unreacted force field for MD simulation of HMX


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 2 Jun 2015 23:18:39 -0400

On Tue, Jun 2, 2015 at 10:20 PM, WangGuangyu <wanguc2011@...8...> wrote:
> Hello there,
> I am currently studying the properties of HMX (including C H N O) using
> LAMMPS. I need a unreacted force field to perform MD simulation. Does
> anybody have any idea that if LAMMPS has such force field? I found a paper
> on unreacted force field of RDX (title: Nonreactive molecular dynamics force
> field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine). I don 't
> know if it has been included in LAMMPS. Thanks for your response!

since *you* have the paper, you are yourself in the best position to
answer your question:
study the paper, check out what functional form of a potential is used
to describe the interactions, compare to the list of potentials
implemented in LAMMPS and see if you get matches for all of them. if
you do, then the answer is "Yes". otherwise "no". please note that in
many cases missing functional forms can be implemented in LAMMPS using
"table" styles.

axel.

> Guangyu
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.