LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Converting Aziz potential for He-He to lj/cut family
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Converting Aziz potential for He-He to lj/cut family


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 12 Jul 2017 16:56:31 -0400

On Wed, Jul 12, 2017 at 4:41 PM, Afshin Arjangmehr
<ms.arjangmehr@...24...> wrote:
> Dear LAMMPS experts and users,
>
> I want to convert the following command to a similar case where I can use
> lj/cut (family) since I could not find "aziz" potential in LAMMPS;
>
> pair_style         aziz 10.0
> pair_coeff    * * aziz  0.000944079 186924.404 3.56155 -0.2358 4.26842
> 924.657 2500.69 9106.91 2.9683 10.0
> (aziz ; http://www.tandfonline.com/doi/abs/10.1080/00268978700101941)
>
> I studied its original paper and tried to make a connection between lj/cut
> formula and aziz(HFD-B form), but I got nowhere.
> Can you give me any recommendation?

check out: http://lammps.sandia.gov/doc/pair_table.html
and also have a look at: http://lammps.sandia.gov/doc/pair_kim.html
via https://openkim.org/

the former works for all pairwise additive potentials, but you have to
write (and validate!!!) a program that builds a suitably accurate
table, the latter in particular has a large library of atomistic
potentials. perhaps there is something suitable for your needs, even
if not the exact same potential you are looking for.

axel.

>
> --
> With Best Regards
> Afshin Arjhangemehr
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



-- 
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.