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Re: [lammps-users] question
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Re: [lammps-users] question


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 13 Apr 2018 06:37:53 -0400

On Fri, Apr 13, 2018 at 6:19 AM, ehsan gowdini <ehsangowdini@...24...> wrote:
> I read manual but I not found charmm dihedral style that compatible
> with EAM and L-J pair style

the logic is the other way around. the charmm dihedral style is for
use with CHARMM force field, which in turn requires CHARMM compatible
pair styles.
if you don't have any CHARMM force field interaction in your system,
then it makes no sense to use the charmm dihedral style in the first
place.

> my system that I work on it is a gold nano cluster based on graphene
> sheet and I want to measure thermodynamics properties during heating
> from 200 to 1800 kelvin and cooling from 1800 to 200 kelvin
>  I set EAM potential between gold nano particle and Lennard-Jones
> potential between graphene and gold nano particles

this all has nothing to do with the error.

axel.

>
> I want to see when temperature increase, my system potential energy
> how much change
>
>
>


-- 
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.