Dear all, I am interested in H-bond life-times and tried to use g_hbond with the - ac option (gmx 4.6.5) - but i am not sure how to interpret the outout ...
1) in the output written to stdout there is a table: Type Rate (1/ps) Time (ps) DG (kJ/mol) Chi^2 Forward etc... the entry in column "Rate" and line "Forward" ... is this the parameter k in equation 10 in the paper from Alenka Luzar (J Chem Phys 113 (23), p10663)?? 2) I keep getting a warning "Correlation function is probably not long enough..." which is not surprising as my system is basically a glass with very slow dynamics ... ... is there a way to estimate the trajectory length I need for this warning to go away (other than by trial/error)?? thanks in advance for any help! Michael =============================== Why be happy when you could be normal? -- 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.
