On 4/24/17 9:45 PM, Marcelo Depólo wrote:
Hi all! I have been looking into the autocorrelation function outputs of 'gmx hbond' in order to calculate the residence time for my water hbond to a specific heteroatom. It turns out that I couldn't find any detailed explanation about each 'type' outputted. In my case: Type Rate (1/ps) Time (ps) DG (kJ/mol) Chi^2 Forward 3.384 0.296 1.506 0.0290557 Backward -0.183 -5.477 -666.000 One-way 8.291 0.121 -0.716 Integral 0.802 1.247 5.075 Relaxation 0.767 1.303 5.185 Does anyone have a suggestion of what each of these types mean?
All of that should be explained in the reference that gmx hbond printed to the terminal.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
