Hi, I think g_wham cannot symmetrize around a non-zero point. You'll have to write a little awk script or so and this yourself. Or edit the g_wham code.
-zprof0 is not what you need. It sets the PMF to zero at a reference point, where the free energy is defined to zero. Best, Jochen Am 8/10/13 8:59 AM, schrieb Shima Arasteh: > Thanks, > I defined a new 0.0 position by -zprof0, and shifted the profile energy to a > new 0.0. > > # g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kca -zprof0 > -1.081898 -sym > > But -sym gets me an error: > > Fatal error: > > Cannot symmetrize profile around z=0 with min=-1.312664 and max=-1.081898 > > > Why does the g_wham tries to still symmetrize the profile around z=0? > Would you please give me any suggestion? > > > Sincerely, > Shima > > > ----- Original Message ----- > From: Justin Lemkul <jalem...@vt.edu> > To: Shima Arasteh <shima_arasteh2...@yahoo.com>; Discussion list for GROMACS > users <gmx-users@gromacs.org> > Cc: > Sent: Friday, August 9, 2013 2:40 PM > Subject: Re: [gmx-users] g_wham -sym > > > > On 8/9/13 5:48 AM, Shima Arasteh wrote: >> Hi, >> >> I use the >> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kca -sym >> >> >> I' d like to know if it is possible to symmetrize the profile around a >> non-zero point? forexample z=60? >> > > Use -zprof0. > > -Justin > -- --------------------------------------------------- Dr. Jochen Hub Computational Molecular Biophysics Group Institute for Microbiology and Genetics Georg-August-University of Göttingen Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany. Phone: +49-551-39-14189 http://cmb.bio.uni-goettingen.de/ --------------------------------------------------- -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists