Dear Lammps users, I am trying to use the force/tally compute to get per atom forces on a group exerted by a different group of atoms. My pair style consists of two body as well as many body potentials (LJ , SW and TERSOFF).
However, the groups among which I want the force/tally to be computed interact only through two body interactions. For example, pair 1-1 and 2-2 have many body terms but pair 1-2 have exclusive 2 body interactions. And, it is these 1-2 forces I am interested in.
When I try to compute force/tally with the setup above, I run into an error “Compute force/tally used with incompatible pair style”, which arises from the fact that I have many body interactions (many body flag is ON and simply ignoring this condition doesn’t seem to work).
Is there a work around for this problem?
Thanks a lot in advance.
Cheers,
Vikram Reddy Ardham
Theoretical Physical Chemistry group,
TU Darmstadt, Germany.
Dear Lammps users, I am trying to use the force/tally compute to get per
atom forces on a group exerted by a different group of atoms. My pair style
consists of two body as well as many body potentials (LJ , SW and TERSOFF).
However, the groups among which I want the force/tally to be computed
interact only through two body interactions. For example, pair 1-1 and 2-2
have many body terms but pair 1-2 have exclusive 2 body interactions. And,
it is these 1-2 forces I am interested in.
When I try to compute force/tally with the setup above, I run into an
error “Compute force/tally used with incompatible pair style”, which arises
from the fact that I have many body interactions (many body flag is ON and
simply ignoring this condition doesn’t seem to work).
no, it cannot work, since there is not yet support for hybrid pair styles.
i've programmed the changes only yesterday:
https://sourceforge.net/p/lammps/mailman/message/35798202/
to have this apply selectively to hybrid substyles will require additional
programming. i already have an idea how to do it and will work in it later
today.
axel.