I’ve built my structure on avogadro and i want to create lammps data file
that contains atoms, bonds and angles. How can i do that please
On Wed, Mar 6, 2013 at 3:02 PM, Ibrahim (Ibrahim Awad) Awad
ieawad@crimson.ua.edu wrote:
I’ve built my structure on avogadro and i want to create lammps data file
that contains atoms, bonds and angles. How can i do that please
LAMMPS is something David Lonie worked on recently in Avogadro 2, with
a very early prototype in this topic,
http://review.source.kitware.com/#/t/2206/
We never added MD generators in version 1, and we are still figuring
out the required steps in Avogadro 2 to usefully generate input. We
would appreciate help if there are LAMMPS users out there that could
take us through there needs and current workflows.
Thanks,
Marcus