Yes, I can well imagine on the extra complexity issue; good luck; starting
to get things sorted out in sander is a good thing.
Best Regards - Bob
----- Original Message -----
From: "Ross Walker" <ross.rosswalker.co.uk>
To: "'AMBER Developers Mailing List'" <amber-developers.ambermd.org>
Sent: Wednesday, March 10, 2010 10:56 AM
Subject: RE: [AMBER-Developers] Current amber CVS test fails
>> I am assuming you are not dinking with the energy, etc stuff in pmemd?
>> I
>> sorted the sander mess out in the pmemd code a long time ago,
>> replacing it
>> with a no-doubt imperfect, but nonetheless better "state information"
>> abstraction, and model-specific (eg., gb, pme) records.
>
> Relax Bob... We are taking your example of 'sanity' from PMEMD and
> incorporating this model into Sander. The issue in Sander though is that
> there are a LOT more energy terms, with TI, QMMM, all the decomposition
> stuff etc that is not in PMEMD so it is a lot harder for to do this
> without
> breaking a few things in the process that currently work for the 'wrong'
> reasons.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
>
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Received on Wed Mar 10 2010 - 08:30:03 PST
