Re: [Towhee-users] Cu-55 lowest energy structure

[Marcus M. <mar...@us...>]

On Wed, Apr 22, 2009 at 12:13 AM,  <ih...@nm...> wrote:

> I had good result for clusters with small number of atoms N < 20 starting
> from a random configuration and using a combination of pm1boxcbswap and
> pmtracm moves. I am not certain about the larger ones. Can you give your
> feed back on that?

I would suggest using the aggregation-volume bias moves.  They are
essentially improved methods for performing the 1 box CBMC swap moves
when the system is inhomogeneous.  Eventually you will hit a cluster
size that is beyond the ability of the moves to adequately sample.
Sampling periodic solids is almost certainly beyond the algorithms
currently implemented in Towhee.

> By the way I still believe it would be a nice addition to towhee if we
> complete the identity swap move. I have it working for single atom
> molecules. Can you help me to generalize it for multi atom molecules?

That remains the most requested move for Towhee and I hope to
eventually get it (back) into the code.  Unfortunately right now I
only have a few hours a week to devote to Towhee and that is just
barely enough to keep up with all of the user email and bug reports.

Right now I have about 20 Towhee related emails piled up and I am
trying to work my way through the backlog and help as many folks as
possible.  Helping folks with their input files often take a couple of
hours for each request so folks need to be patient as I try to catch
up.

Marcus

-- 
Marcus G. Martin
Director, Useful Bias Incorporated
88 Martinez Road
Edgewood NM 87015-8222
ph. (505) 286-4457
www.usefulbias.com