Hi lammps-users
I set the electrostatic potential, pairwise potential for non-bonded atoms and harmonic potential for bond and angles. Then I used compute property/atom command to calculate the force of each atom I am interested in. I have read this post http://lammps.sandia.gov/threads/msg15551.html which says that the electrostatic potential can not be decomposed to atoms. So, the output of the property/atom command in my case will just include the pairwise potential for non-bonded atoms and harmonic potential for bond and angles (Let assume all the interested atoms have bond and angles). Is my understanding right? If it is wrong, what are components I get from this command?
Fan Li
Hi lammps-users
I set the electrostatic potential, pairwise potential for non-bonded atoms
and harmonic potential for bond and angles. Then I used compute
property/atom command to calculate the force of each atom I am interested
in.
compute property/atom does not do any kind of computation, it merely gives
access to properties that are assigned to atoms or computed elsewhere by
storing a copy of them.
I have read this post http://lammps.sandia.gov/threads/msg15551.html which
says that the electrostatic potential can not be decomposed to atoms.
that is not correct. you *can* get per-atom energy contributions from
k-space (and you *do* get the per-atom force contributions included in
fx/fy/fz). what you can *not* get from kspace is to decompose those
interactions into pair-wise contributions. but compute property/atom does
not do that, anyway.
So, the output of the property/atom command in my case will just include
the pairwise potential for non-bonded atoms and harmonic potential for bond
and angles (Let assume all the interested atoms have bond and angles). Is
my understanding right? If it is wrong, what are components I get from
this command?
what you get is what you request. please read the documentation of the
command much more carefully. it lists what it does.
axel.