Hi Pedro, Thank you for your attention to my email. Yes, I am using Schlitter equation and the rusult is cumulative. The entropy is meant to be decreased as the protein is stick on to a surface.
I have used the entire protein as a subset. Is the programme takes the final structure for calculating covariance? 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 Pedro Alexandre de Araújo Gomes Lapido Loureiro Sent: Thu 18/10/2007 1:47 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] qasi-harmonic entropy calculation 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, Pedro. 2007/10/18, Naser, Md Abu <[EMAIL PROTECTED]>: > > Hi all user, > > I have calculated entroy over time from eigenvalue(g_covar) and > the result shows that the entropy decreasing towards zeo. The results > is ok as far as it decreases. But I do not understand why it is > approaching > to zero towards the end of the simulation. Can anyone explain why? > > I would appreciate your response. > > > 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 > > > > > > _______________________________________________ > 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
