Hi,
I have a quick question about interpreting the output from g_hbond. I am using
the -ac option to calculate H-bond lifetimes between my protein and a series of
different, bound ligands. I read the associated paper, but I would like to
confirm the interpretation of the results before I continue much further. I
obtained the following:
--------------------------------------------------
Type Rate (1/ps) Time (ps) DG (kJ/mol) Chi^2
Forward 0.003 309.475 19.590 0.000294756
Backward 0.007 136.034 17.471
One-way 0.002 471.990 20.678
Integral 0.001 1534.894 23.717
Relaxation 0.002 606.619 21.325
The "forward" and "backward" rates and times make sense based on equations 3 & 4
in the paper, but I could not find an explanation of what "one-way" and
"relaxation" are. Is the "integral" value taken from equation 2, and thus
should be interpreted as the overall H-bond lifetime?
Thanks,
Justin
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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