FF Optimisation with PBC

I don’t suppose there’s any way currently to make the forcefield optimiser recognise the unit cell spec and optimise with periodic boundary conditions, is there? It doesn’t seem to by default and I couldn’t find an option for it.

Thanks,
-Ian Kirker.

On Sep 27, 2011, at 1:18 PM, Ian Kirker wrote:

I don’t suppose there’s any way currently to make the forcefield optimiser recognise the unit cell spec and optimise with periodic boundary conditions, is there? It doesn’t seem to by default and I couldn’t find an option for it.

At the moment, no. The best option is to use the supercell duplication feature to generate a 2x2x2 or 3x3x3 supercell and optimize this.

Best regards,
-Geoff

On Tue, 27 Sep 2011 18:42:29 +0100, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:

On Sep 27, 2011, at 1:18 PM, Ian Kirker wrote:

I don’t suppose there’s any way currently to make the forcefield optimiser recognise the unit cell spec and optimise with periodic boundary conditions, is there? It doesn’t seem to by default and I couldn’t find an option for it.

At the moment, no. The best option is to use the supercell duplication feature to generate a 2x2x2 or 3x3x3 supercell and optimize this.

Thanks, I’ll give that a try.

-Ian Kirker.