Subject: Water models and computational times

From: "G. Ravishanker" <[email-masked]>
Date: Sat, 1 Oct 1994 09:47:39 -0400

Hi

	Has anyone compiled data on the computational time required for
various models of water for doing MD. I know that it is a function of a
lot of things, and one can estimate the time (such as the fact that a
3-center model requires 9 pair energy computations vs 4-center model
requiring 16 pair energy computations). I am interested in timings from
real calculations, using SPC, TIP3 and TIP4 waters with SHAKE. Thanks in
advance. 

Ravi

-- 
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* Ganesan Ravishanker			Ph: (203) 685-2104                 *
* Coordinator of Scientific Computing,  Fax:(203) 685-2211                 *
* Adjunct Associate Professor(Dept. of Chem.)                              *
* Wesleyan University               e-mail:[email-masked]  *
* Middletown, CT 06459.                                                    *
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