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[UFF]: Auto Optimisation Tool for Crystals

Dear Users,

I am writing, for the first time, to any computational chemistry list. I wish to have a good experience.

First of all, I would like to thank to the developers of the Avogadro program for keeping, such a informative and intuitive one, it an open source.

I keep improving my intuition through designing new molecules followed by UFF based auto optimisation tool. In addition, carrying such optimised geometries into QM based package reduces computational cost significantly.

I would like to get the same experience for crystalline compounds where I can design crystals same as in molecules (it can be done in the present form of Avogadro). But I also want to optimise/relax the (positions of atoms in periodic boundary conditions + cell parameters including Volume) through UFF based molecular mechanics. In my findings, latter step is not available in the present form of Avogadro.

I would like to know how can I move ahead into getting UFF based optimisation for crystals for PC/Laptop users. It would be great if it can be integrated with Avogadro.

Thanks in Advance,
Ashok

Yeah, it’s not easy, although it’s been requested several times.

The new force field framework in Avo2 will make it much easier to optimize with unit cells, but that’s a few weeks away.

In the meantime, you can do some of this through GULP and ASE…