Subject: MD at constant temperature

From: yong pei <[email-masked]>
Date: Thu, 20 Dec 2001 11:45:33 +0800 (CST)

Dear sir

  Now, I perform a MD simulation of atomic system at
constant temperature with Nose-Hoover scheme (Molec.
Phys.52, 255, 1984.).The gear predict-corrector method
was used . ,Then, how can I determine the initial
values of s.derivate of s in the formular?

 Regards,

 yong Pei

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From: Kenneth Geisshirt <[email-masked]>
Date: Thu, 20 Dec 2001 09:03:12 +0100 (CET)

On Thu, 20 Dec 2001, [gb2312] yong pei wrote:

> The gear predict-corrector method was used .

Why don't you use a symplectic algorithm? A symplectic algorithm is
typical numerically more stable and predictor-corrector methods.

> Then, how can I determine the initial

I would begin with s = 0 and take a few steps with a simple integrator.

Btw, you're more than welcome to download my old MD software and take a
look at my Nose-Hoover implementation or read my Ph.D. thesis (there is a
chapter on numerical algorithms):

http://kenneth.geisshirt.dk/software/mdreac.tar.gz
http://kenneth.geisshirt.dk/publications/phd-thesis.ps.gz

Kneth

-- 
Kenneth Geisshirt, M.Sc., Ph.D.         http://kenneth.geisshirt.dk
Grøndals Parkvej 2A, 3. sal                    [email-masked]
DK-2720 Vanløse                                     +45 38 87 78 38