Dear users/developers-
Are fixes applied during NEB? Specifically, I’m interested in applying fix orient/fcc during NEB to investigate the effect of additional potential energy creating the synthetic driving force.
My initial tests seem to indicate that extra fixes (besides fix neb) are not applied as the energy barrier does not change in simulations that have fix orient/fcc turned on.
If the fixes are not applied, can you suggest a change to the neb.cpp file that could allow for fixes?
Thanks for your help.
Shawn P Coleman
University of Arkansas
Mechanical Engineering
Dear users/developers-
Are fixes applied during NEB?
yes. most of them.
Specifically, I'm interested in applying fix
orient/fcc during NEB to investigate the effect of additional potential
energy creating the synthetic driving force.
My initial tests seem to indicate that extra fixes (besides fix neb) are not
applied as the energy barrier does not change in simulations that have fix
orient/fcc turned on.
that is because fix orient/fcc is one of the fixes that is not being
invoked during minimization. the documentation says so. please check
it out.
If the fixes are not applied, can you suggest a change to the neb.cpp file
that could allow for fixes?
in order to better understand what is going on, it is probably
advisable to read how to write a Fix by yourself and also check out
the developer's guide about how the flow of control is working in a
lammps run.
axel.