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: [EMAIL PROTECTED] Phone: +44(0)1314518265 Fax : +44(0) 131 451 3009 -----Original Message----- From: [EMAIL PROTECTED] 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. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
