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 -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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
