On Thu, Sep 29, 2011 at 12:16 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> > 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.
> ^^^^^^^^^^^^
> |
>
Ha. Probably would've been funnier if I had posted that citation :)
>
> ;-)
>
> 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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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Sep 28 2011 - 22:00:02 PDT
