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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 16 Apr 2018 07:28:50 -0400

On Mon, Apr 16, 2018 at 3:34 AM, ehsan gowdini <ehsangowdini@...24...> wrote:
> Hi friends
> for dihedral_style harmonic , the number of dihedral_coeff 1 80.0 1 2
> what means ?

> and where I can find this number for material for example
> graphene ?

please learn about force fields in a suitable text book on molecular
dynamics simulations and realize how these parameters cannot be
assigned individually for certain materials and conditions, but have
to be assigned in combination of other parameters. then you can take
this knowledge and understanding and look up suitable force field
parameter sets in the published literature.


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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.