[gmx-users] TIP4P water

[Bing Kim]

Thanks, guys.

I read the manual. It explain that clearly.
According to manual, tip4p looks related to "3fd" out of 6 models.
But can I think tip4p as "3" if I constrain the geometry of tip4p (rigid).
Sorry for bothering you.

Thanks,
Bing


>From: David van der Spoel <spoel at xray.bmc.uu.se>
>Reply-To: gmx-users at gromacs.org
>To: gmx-users at gromacs.org
>Subject: Re: [gmx-users] TIP4P water
>Date: Thu, 18 Dec 2003 16:29:23 +0100 (CET)
>
>On Thu, 18 Dec 2003, Bing Kim wrote:
>
> >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.
>
>it's described in the manual
>
>
> >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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>--
>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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