[gmx-users] qasi-harmonic entropy calculation

Naser, Md Abu mn2 at hw.ac.uk
Thu Oct 18 18:27:45 CEST 2007

Hi David,

Thanks for your information and I will have a look CVS head version.

With regards,

Abu Naser 

School Of Life Sciences 
Heriot-Watt University 
Edinburgh EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265 
Fax : +44(0) 131 451 3009 


-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of David van der Spoel
Sent: Thu 18/10/2007 4:18 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] qasi-harmonic entropy calculation
Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
> Hi,
> I understand you are using the Schlitter equation, is that so?
> Could you give more details? Such as, what subset of atoms are you using 
> to calculate the entropy? Are you calculating it in dt time frames or 
> are your results cumulative? Why do you expect the entropy to decrease?
> Regards,
The CVS head version of g_anaeig computes these values as well.

David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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