[gmx-users] Hbond residence time

[Justin Lemkul]

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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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