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? Thanks in advance! -- Marcelo Depólo Polêto DSc. Cell and Molecular Biology - UFRGS (Brazil) Group of Structural Bioinformatics - Room 202 Center of Biotechnology - UFRGS Phone: + 55 51 3308-7770 -- 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.
