[gmx-users] Hbond residence time
jalemkul at vt.edu
Tue Apr 25 14:44:48 CEST 2017
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
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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