[gmx-users] Dynamic-Shell Model.

[David van der Spoel]

On Wed, 5 Dec 2001, Mehmet Suezen wrote:

>Dear Gromacs users/developers,
>
>In shell-model implementation of Gromacs, shell does not have mass, is
>it correct?
> And some authors argue that this leads to instabilities in
>energy-conservation. 
>(Rambaut et al J.Phys.: Condens.Matter 1998 4221-4229) hence, we should
>assign a mass to shell 
>(10% of proton mass as Rambaut suggests)? How much effort one needs to 
>implement it?
No effort, just assign the mass, and then use normal mdrun.
But it affects your results as well...


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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