Thank you very much for your help. I did pose the same question to lammps users
list. The reply was to use to use topo tools and moltemplate. But I like the
GUI of avagadro compared to other gui's such as jmol. Coming to the problem. I
am actually simulating an epoxy in lammps. I would want to generate a lammps
data file for this rather having me to do the grunt work in editing the output
from an xyz or pdb file from any molecular viewers.
Thanks
Arun
On 06/24/14, Geoffrey Hutchison <geo...@pitt.edu> wrote:
> > It cannot at this time - I have been looking into LAMMPS, and how we
> > might produce input for MD codes in general but we don't have anything
> > working yet (that I am aware of at least).
>
> That's not quite right. There were some patches for Avogadro v1 to write
> simple LAMMPS input. The main problem has been that people have requested the
> feature, but not really outlined what they would want a LAMMPS generator to
> do. (There are just way too many LAMMPS options.)
>
> Arun, can you explain a bit what you do with LAMMPS and what you might want
> an Avogadro interface to do?
>
> Perhaps if we can identify key features that people use a lot, we can do
> something similar to the quantum codes.
>
> Thanks!
> -Geoff
>
> P.S. There are a number of LAMMPS users here at Pitt and Carnegie Mellon, but
> no one has been able to give me more than just "oh, I'd like one please." A
> few paragraphs or a sketch of what an interface would do is extremely helpful.
>
> ---
> Prof. Geoffrey Hutchison
> Department of Chemistry
> University of Pittsburgh
> tel: (412) 648-0492
> email: geo...@pitt.edu
> web: http://hutchison.chem.pitt.edu/
>
>
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Quickly connect people, data, and systems into organized workflows
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