AMBER Archive (2007)

Subject: RE: AMBER: PM6?

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Aug 24 2007 - 15:19:22 CDT

Hi Thomas,

> Thanks for the reply. I was exactly wondering whether it
> would make it into AMBER 10! If it yields significantly
> better QM/MM as I suspect that it might, perhaps it is
> worth a minor delay.

I'm not sure that we could delay things for this. Or more precisely I can't
ask for a minor delay given that my schedule is so hectic that I could never
give a precise date for which I could have something done. If I got some
peace it could probably be done in a week but the error bars on that, given
everything else I am involved in, are huge / probably + 1year at the worst
case. Key point is that I'd have to add this ad hoc - it involves adding
d-orbital support etc so is not trivial - so I will do my best but it really
will depend on how much free time I have over the coming months.

It may be possible that I post an "update" patch later on at some point but
again I really can't commit to anything here unless someone wants to give me
a nice big grant with which to do it with ;-)

All the best
Ross

/\
\/
|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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