Re: AMBER: increase in computational time with LES

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Sun, 23 Apr 2006 18:26:20 -0400

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.qtp.ufl.edu
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Received on Wed Apr 26 2006 - 06:07:05 PDT
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