RE: [AMBER-Developers] Almost ready for first Amber11 release candidate

From: Ross Walker <>
Date: Sat, 27 Feb 2010 19:57:25 -0800

> 1. New NEB code from the Simmerling group
> 2. PM6 and other SQM updates from Andy
> 3. New CUDA functionality from Ross and Scott
> If you have things that are not on the list above, other than minor
> code
> fixes or tweaking of the test cases, please let me know ASAP. In
> particular,
> I am not sure what to expect from Junmei and Wei on sleap and
> antechamber.

Mark has a 'large' reworking of the ene array mess in Sander that is needed
for the Chamber support to work properly with Sander, and also long overdue.
He is in England right now so am not sure when he will be in a position to
check this in. That said it makes some large changes to major files (runmd,
force etc) and so might be good to wait for a week or so until the tree
starts to settle down a bit.

I still plan to have PMEMD built as part of the regular Make as well,
building a pmemd (serial), pmemd.MPI (parallel) and pmemd.cuda (GPU) so that
it follows the same schema as sander.

Comments on whether pmemd.cuda should be pmemd.nvidia?

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
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Received on Sat Feb 27 2010 - 20:00:04 PST
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