On Tue, Apr 9, 2013 at 11:47 AM, Nilesh Dhumal <ndhu...@andrew.cmu.edu>wrote:
> Hello, > > I am calculating the hydrogen bond autocorrelation function using g_hbond > for O-H---O hydrogen bond in system. > > I made two groups 1. O-H atoms numbers 2. two oxygen atoms are interacting > with OH bond. > > I am using default hydrogen bond criteria (donor-acceptor distance 3.5 and > angle 30) for calculating the autocorrelation function. > > I am not getting a smooth exponential plot. I get a small bump in the plot. > > Attached the autocorrelation plot. > > Attachments are not allowed on this list. Please provide a link to the image. > Why there is not smooth exponential plot. > There is no way to tell, and even with the image there is still no way to tell. How much sampling do you have? Have you looked at overall convergence, etc? -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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
