[UFF]: Auto Optimisation Tool for Crystals

Development
1

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

2

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…