Hi Stéphane, I mean your tc-grps.
Cheers, Tsjerk On 5/22/07, Stéphane Téletchéa <[EMAIL PROTECTED]> wrote:
Tsjerk Wassenaar a écrit : > And if you're at it, also change your temperature coupling...(check > the archives). > > Tsjerk > Do you mean by using nose-hoover ? or via increasing tau_t ? I've found in the archive a message from David Mobley (temp and press coupling, from 03.01.2006 17:47) that nose-hoover is not very recommended either: "The problem with Nose-Hoover is that with the leapfrog integration method that GROMACS currently uses, it's not reversible. I'm not sure this is necessarily that big of a problem; it depends on what you want to do. If you are doing something which requires reversibility obviously this is a problem. There are other problems with Nose-Hoover, of course, as in this message you point to (http://www.gromacs.org/pipermail/gmx-users/2004-November/013017.html) -- but those aren't problems with the GROMACS version of Nose-Hoover, but with Nose-Hoover generally. See especially the Toda demon paper -- it's particularly informative, and probably you can get an idea from there some checks you could do to see whether it is working "OK" for the system you're using." Just to mention i'm reading the list and trying fo figure out first, before posting :-) Stéphane -- Stéphane Téletchéa, PhD. http://www.steletch.org Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig INRA, Domaine de Vilvert Tél : (33) 134 652 891 78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901 _______________________________________________ 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
-- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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
