Here is a link to both the PMF profile and the force profile: http://s1064.photobucket.com/albums/u370/laurakingsley/?action=view¤t=pull_fig.jpg
-----Original Message----- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Justin A. Lemkul Sent: Monday, July 02, 2012 3:56 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] PMF trails off to infinity. On 7/2/12 3:53 PM, Laura Kingsley wrote: > Basically what I'm doing is pulling a ligand toward a dummy atom. I pull the > ligand until its COM is very close (a few angstroms) from the dummy atom. > Could > this be causing this behavior? What information would help? I'm having a tough Collisions between any elements of your system would explain the problem, if it looks like what I'm picturing in my head :) > time getting the figures attached but may be I could email them directly to > you? > Let me know. > Bullet point #4 here provides a suggestion: http://www.gromacs.org/Support/Mailing_Lists#Mailing_List_Etiquette -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
