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| description | authors |
|---|---|
| How to constrain the geometry of the system in geometry optimization, molecular dynamics or searches | GG |
This page gives hints on how to constaint the geometry of the system in geometry optimization, molecular dynamics or searches with the ABINIT package.
Introduction
There are two mechanisms to put constraints on the atom positions in ABINIT. They can be used in topic:GeoOpt, topic:MolecularDynamics (including PIMD) or other geometry algorithms (e.g. topic:TransPath).
The simplest one (entry point iatfix) simply define a set of atoms that are fixed, either entirely, or only along one of the directions (for the latter, see the warning in iatfix)
A more complex one, but also much more powerful, allows to place constraints on linear combinations of atomic positions. Thanks to such constraint, the mean position of two atoms (or a fragment, like a molecule) can be fixed, or constrained to stay within an arbitrary plane. One can thus also sample different mean positions. See a complete description in wtatcon.
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