Thank you very much for your quick answer Berk! ________________________________
Fra: gmx-users-boun...@gromacs.org på vegne af Berk Hess Sendt: ma 15-02-2010 10:56 Til: Discussion list for GROMACS users Emne: RE: [gmx-users] spc vs. flex_spc Hi, flex_spc is not a reliable water model, never use it for MD. You should only use it when your initial configuration is so bad that energy minimization with normal, rigid water molecules crashes. However, the deviations are so small that after a few picoseconds of MD with normal spc there will be no memory of the flex_spc initial structure. Berk > Date: Mon, 15 Feb 2010 10:38:40 +0100 > From: sawi...@student.sdu.dk > To: gmx-users@gromacs.org > Subject: [gmx-users] spc vs. flex_spc > > Dear gmx-users, > > I am wondering whether or not there is a good reason to use flex_spc during > energy minimisation and spc during production run? I guess one would not use > flex_spc during a production run as this would decrease the time step needed > quite a lot - but is it a good idea to use during EM as the system easier > relaxes? > I know that strictly this is not a gromacs related issue, but if you could > say just 'yes' or 'no', I would very much appreciate it. > > Thank you for all your help and quick answers, > Sarah > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php ________________________________ New Windows 7: Simplify what you do everyday. Find the right PC for you. <http://windows.microsoft.com/shop> -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
