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Re: [lammps-users] can new atom's property be calculated using an existing pair_style?
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Re: [lammps-users] can new atom's property be calculated using an existing pair_style?

From: Quang Ha <quang.t.ha.20@...24...>
Date: Wed, 25 Oct 2017 09:51:32 -0400

Thanks, Axel. 

A quick follow-up question - if I just want my new property (i.e. concentration) to diffuse from one atom to nearby, would it be sufficient to write only my fix subroutine or does it have to be coupled with a pair_style as well? 


On 24 October 2017 at 18:13, Axel Kohlmeyer <akohlmey@...12...24...> wrote:
On Tue, Oct 24, 2017 at 1:56 PM, Quang Ha <quang.t.ha.20@...24...> wrote:
> Hi,
> I am skeptical this is not possible, but just want to ask before shooting.
> For the new property, says foo, defined using fix property/atom command, can
> I allocate an existing pair_style so that the value of foo property can be
> calculated at each time step? Example: I want to have LJ potential to be
> applied to foo. Can I called the existing LJ potential pair_style or do I
> have to write new cpp/h files to define the pair_style for foo?

you are not making sense here.
the LJ potential is a pairwise interaction. what fix property/atom
provides is a per-atom property. how will you generate the latter from
the former?
pair style hybrid is an example for how you can maintain multiple
instances of a pair style, however, if you want to capture any results
from that, you will have to do your own data management, since each
pair style will tally its results into global arrays and variables.


> Thanks,
> Quang
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Dr. Axel Kohlmeyer  akohlmey@...43...4...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.