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Re: [lammps-users] Does write_coeff work for bond_style hybrid?
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Re: [lammps-users] Does write_coeff work for bond_style hybrid?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 12 Apr 2018 05:09:38 -0400

On Thu, Apr 12, 2018 at 5:00 AM, Tim Lodewyckx <timlodewyckx@...8...> wrote:
> Dear LAMMPS users,
>
>
> Is it possible that the write_coeff command does not write bond coefficients
> if bond_style hybrid is used?

no. hybrid styles cannot produce Coeff output.
write_coeff uses internally the same functionality as write_data, so
all restrictions with respect to coeff sections that apply to
write_data also apply to write_coeff.
since those depend on the individual force style, the restrictions are
usually listed with the corresponding force style documentation.

axel.

> I checked it and I can print any bond
> coefficient if I restrict myself to a single bond type:
>
>
> bond_style harmonic
>
> bond_coeff   bondID   K   r0
>
>
> OR
>
>
> bond_style morse
>
> bond_coeff   bondID   D   alpha   r0
>
>
>  If I use the same bond coefficients, but this time with bond_style hybrid,
> it doesn't print any bond coefficients.
>
>
> bond_style hybrid harmonic morse
>
> bond_coeff   bondID   harmonic   K   r0
>
> bond_coeff   bondID   morse   D   alpha   r0
>
>
> Does it mean these coefficients are zero when I use bond_style hybrid or are
> they just not written down by the write_coeff command?
>
>
> Kind regards,
>
> Tim
>
>
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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.