<div>This paper gives lot of information dealing with SPC and other water models. Hope it helps you.</div>
<div>David van der Spoel, Paul J. van Maaren and Herman J.C. Berendsen<br>A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field.<br>J Chem Phys 108 pp. 10220-10230 (1998)
<br><br><br> </div>
<div><span class="gmail_quote">On 2/20/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Naser, Md Abu wrote:<br>> Thanks david for reply. I have been trying to fix density of a water<br>> box at 300k temp. At first I scaled the density of
spc216.gro using<br>> editconf and then I have created spc water box using genbox and scaled<br>> the water box using editconf -density 1000. Finally I allowed<br>> some vacuum in z direction using editconf again and run for a short
<br>> time( 2ns) under no pressure and checked using g_density which giving<br>> me less density than what I start off. Is it because of vaccum?<br>Of course. Same number of waters, larger volume. Run with NPT to test
<br>the density. Compare to literature.<br>><br>> regards,<br>> Abu Naser<br>> School Of Life Sciences<br>> Heriot-Watt University<br>> Edinburgh EH14 4AS<br>> Email: <a href="mailto:mn2@hw.ac.uk">mn2@hw.ac.uk
</a> <mailto:<a href="mailto:mn2@hw.ac.uk">mn2@hw.ac.uk</a>><br>> Phone: +44(0)1314518265<br>> Fax : +44(0) 131 451 3009<br>><br>><br>> ------------------------------------------------------------------------
<br>> *From:* <a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a> on behalf of David van der Spoel<br>> *Sent:* Mon 20/02/2006 2:02 PM<br>> *To:* Discussion list for GROMACS users<br>
> *Subject:* Re: [gmx-users] Water density<br>><br>> Naser, Md Abu wrote:<br>> > Hi All,<br>> ><br>> > When I run a water box after fixing its density(1kg/L) using editconf,<br>> > the density of the box always is going down to 955gm/L. I have been
<br>> > wondering why this is happening. Can anyone give some clue?<br>> ><br>> details please.<br>><br>> > Abu Naser<br>> ><br>> > School Of Life Sciences<br>> > Heriot-Watt University
<br>> > Edinburgh EH14 4AS<br>> > Email: <a href="mailto:mn2@hw.ac.uk">mn2@hw.ac.uk</a><br>> > Phone: +44(0)1314518265<br>> > Fax : +44(0) 131 451 3009<br>> ><br>> ><br>> ><br>> >
<br>> > Abu Naser<br>> ><br>> > School Of Life Sciences<br>> > Heriot-Watt University<br>> > Edinburgh EH14 4AS<br>> > Email: <a href="mailto:mn2@hw.ac.uk">mn2@hw.ac.uk</a><br>> > Phone: +44(0)1314518265
<br>> > Fax : +44(0) 131 451 3009<br>> ><br>> ><br>> ><br>> ><br>> ><br>> > ------------------------------------------------------------------------<br>> ><br>> > _______________________________________________
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<br>> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>> Dept. of Cell and Molecular Biology, Uppsala University.<br>> Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>> phone: 46 18 471 4205 fax: 46 18 511 755
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<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755
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