Dear lammps users,
For NEB calculation in LAMMPS, is there a limitation that the two end points must have the same cell constant which can not be changed during the calculation? The input file needed for NEB is only the coordinates for NEB atoms, with no box info.
Thanks a lot for your kind helps.
Sue
2011/10/9 Sue <[email protected]...>:
Dear lammps users,
For NEB calculation in LAMMPS, is there a limitation that the two end points
must have the same cell constant which can not be changed during the
calculation? The input file needed for NEB is only the coordinates for NEB
atoms, with no box info.
how would you account for the contributions of box size changes?
axel.
yes - that is a restriction. NEB would have to be augmented
to allow for a series of replicas with different (fixed) box sizes.
Not clear why you would want to do that. I don't think that's
a normal transition that a NEB-style system makes.
Aidan may want to comment.
Steve
If you want to allow the box dimensions to change during the transition,
you would need to extend the definition of energy to include work done
on/by the surroundings. This work could include PV work, and also strain
energy, similar to what is used in fix box/relax. However, these
extensions lie outside of conventional transition state theory.
Thank you so much for your reply.
I need it because my system undergos mechnical deformation.
I'm looking forward to such an update~
Also I want to know whether there will be a new feature allowing given images instead of generating them with interpolation, for sometimes the interpolated images won't lead to the expected path.
Sue
δΊ 2011/10/10 16:36, Steve Plimpton ει:
You may wait a long time. You have the source
code. We encourage users to enhance the code for
their own purposes, and it their enhancements
are well written and of general interest, to
submit it for inclusion in LAMMPS.
Steve