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Re: [lammps-users] Problem in Pt cluster
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Re: [lammps-users] Problem in Pt cluster


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 13 Oct 2017 00:09:38 -0400

On Thu, Oct 12, 2017 at 9:43 PM, 吴胜 <ws930819@...6040...> wrote:
> Hi everyone,
> I am doing research about Pt catalyst using ReaxFF. The data file is created
> in VMD. Something confused me a lot. When i calculated in lammps, the Pt
> cluster always dispersed into many single atoms. But the Pt cluster is
> supposed to be linked as a ball according to other literature. So i am
> wondering is the data file incomplete for the bond information or something
> else? Thanks a lot.

no, just set your thermo output to a smaller number and you see that
your starting configuration just has very high potential energy, which
will turn into kinetic energy, i.e. temperature. like over 100000
Kelvin.

this usually means either a bad geometry, or a bad force field or
incorrect parameter assignment.

axel.

>
> Dandy Bootman
>
>
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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.