> 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/ |
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Mar 10 2010 - 08:00:05 PST
