AMBER Archive (2006)

Subject: Re: AMBER: increase in computational time with LES

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Sun Apr 23 2006 - 17:26:20 CDT

Kenley Barrett wrote:
> Dear AMBER community,
>
> I am writing a proposal for a project in which I intend to use Locally
> Enhanced Sampling. I don't have time to run preliminary simulations before
> the proposal is due, but I need to estimate computational cost for the
> project. What's a good way to estimate the increase in computational cost
> caused by using LES?
>
> Thank you in advance for any suggestions.
>
> Kenley
>
It of course depends on how big is the replicated "LES" region, how many
copies you wish to use and how large is the unreplicated section.
If you email details we can help you a bit.

adrian 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
============================================================================

To announce that there must be no criticism of the president,
or that we are to stand by the president right or wrong,
is not only unpatriotic and servile, but is morally treasonable
to the American public."
   --  Theodore Roosevelt
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu