[gmx-users] Water density

[Viswanadham Sridhara]

Hi David,
Is the paper[(David van der Spoel and Paul J. van Maaren: /The origin of
layer
structure artifacts in simulation of liquid water/ J. Chem. Theor. Comp.
*2* pp. 1-11 (*2006*)) ]already published and available online?

I tried to find it, but I could not get it.
If possible, can you forward that to the Discussion List?
Thanks a lot,
-Viswanadham

On 2/20/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> Naser, Md Abu wrote:
> >
> > Hi Viswanadham Sridhara and Michael Patra,
> >
> > Thank you very much for your reply. I have solved the problem. It was
> > just spc water model which dose not give good estimate of density at
> > room temperature. I am now using spce which is giving correct density
> > even in vacuum.
> >
> > Thanking you all,
> >
> It's not as easy as that. Much depends on simulation conditions, for
> instance the DispCorr = EnerPres also yields a density increase of 12-15
> g/l. A larger cut-off gives higher density, reaction field lower
> density. Please do also check:
>
> David van der Spoel and Paul J. van Maaren: /The origin of layer
> structure artifacts in simulation of liquid water/ J. Chem. Theor. Comp.
> *2* pp. 1-11 (*2006*)
>
> Not just to plug my own work, but because this stuff is not
> straight-forward and you may get counter-intuitive results if you play
> with the parameters without carefully checking the result. It is alway
> good practice to try to reproduce results from the literature!
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>



--
Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060220/a2165cc8/attachment.html>