[gmx-users] TIP4P water

[David van der Spoel]

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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