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<P><FONT SIZE=2>Hi David,<BR>
<BR>
Thanks for your information and I will have a look CVS head version.<BR>
<BR>
With regards,<BR>
<BR>
Abu Naser<BR>
<BR>
School Of Life Sciences<BR>
Heriot-Watt University<BR>
Edinburgh EH14 4AS<BR>
Email: mn2@hw.ac.uk<BR>
Phone: +44(0)1314518265<BR>
Fax : +44(0) 131 451 3009<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: gmx-users-bounces@gromacs.org on behalf of David van der Spoel<BR>
Sent: Thu 18/10/2007 4:18 PM<BR>
To: Discussion list for GROMACS users<BR>
Subject: Re: [gmx-users] qasi-harmonic entropy calculation<BR>
<BR>
Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:<BR>
> Hi,<BR>
> <BR>
> I understand you are using the Schlitter equation, is that so?<BR>
> Could you give more details? Such as, what subset of atoms are you using<BR>
> to calculate the entropy? Are you calculating it in dt time frames or<BR>
> are your results cumulative? Why do you expect the entropy to decrease?<BR>
> <BR>
> Regards,<BR>
> <BR>
The CVS head version of g_anaeig computes these values as well.<BR>
<BR>
--<BR>
David van der Spoel, Ph.D.<BR>
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.<BR>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<BR>
spoel@xray.bmc.uu.se spoel@gromacs.org <A HREF="http://folding.bmc.uu.se">http://folding.bmc.uu.se</A><BR>
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