[gmx-users] TIP4P water

[Bing Kim]

Hi there.

I have a question about tip4p water. Gromacs can deal with msite (virtual 
site) of tip4p water model which is not real atom.
I am curious how it deal with force on the virtual site.
Should the force be distributed to Oxygen atom or to oxygen and two 
hydrogens?
I couldn't find this detailed information from articles.
Thank you always. Merry Christmas.
Bing


>From: David <spoel at xray.bmc.uu.se>
>Reply-To: gmx-users at gromacs.org
>To: gmx-users at gromacs.org
>Subject: Re: [gmx-users] NVE dynamics
>Date: 16 Dec 2003 15:55:34 +0100
>
>On Tue, 2003-12-09 at 23:08, Bing Kim wrote:
> > Hi all.
> >
> > I might have a stupid question.
> > If I run NVE dynamics with single cpu version and parallel version of
> > gromacs, should I see the same result?
>No, because numerical roundoff will lead to different trajectories.
>
>
> > Thanks in advance.
> >
> > Bing Kim
> >
> > _________________________________________________________________
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>--
>David.
>________________________________________________________________________
>David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
>Husargatan 3, Box 596,  	75124 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
>spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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