Subject: Single vs. Double precision/forcefields

From: Joe Leonard <[email-masked]>
Date: Thu, 02 Jan 2003 20:27:24 -0500

Folks,

Has anybody done, or does anybody have pointers to a study
on the effect of precision on forcefield energies and/or gradients?
This would be most interesting on Intel and/or AMD chipsets
(which seem to prefer single-precision up through P-III's)...

Note to language bigots, please replace single/double precision
with float/doubles as necessary :-).

Happy new year to all!

Joe

P.S. I would also be interested in learning of any groups doing
work on internal data representations of chemical entites, and
how this would relate to how codes are written in the future...