> I think the P here means "Partial". It's part of Christina's
> (relatively)
> new re-implementation of NEB in sander. Someone in Carlos's group can
> correct me if I'm wrong here. To my limited knowledge of NEB, I think
> it's
> just an approach that doesn't need to replicate the entire system, but
> merely subsections of the system (like, for instance, a disordered loop
> or
> something). I think that means it'll require fewer beads, and probably
> other benefits I'm unaware of.
"A Partial Nudged Elastic Band Implementation for Use with Large or
Explicitly Solvated Large Systems", Bergonzo, C., Campbell, A.J.,
Walker, R.C., Simmerling, C.,Int. J. Quant. Chem., 2009, 109, 15, 3781-3790.
^^^^^^^^^^^^
|
;-)
I'd just not heard it called the acronym PNEB before. Needddd sleeeppp...
:-S
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Sep 28 2011 - 21:30:05 PDT
