The error reported is standard deviation. I believe the distance
reported is the heavy atom distance, although it has been a while so
you may want to check the original ptraj documentation.
-Dan
PS - I recommend you upgrade to cpptraj and use the 'hbond' command
from there. Ptraj is no longer actively developed.
On Wed, Apr 5, 2017 at 6:33 AM, Mary Varughese <maryvj1985.gmail.com> wrote:
> Hi
>
>
> when calculating H-bonds with ptraj, what type of error is given in
> the bracket of distances and angles of H-bonds; (std deviation or
> error )? i mean how is it calculated. Could i give it as error in
> results?
>
> | 83 :3.N3 | 684 :22.H1 683 :22.N1 | 99.99 2.955 (
> 0.09) 15.58 ( 8.52) 9999.5 ( 204.5) 10204
> |..................................................|
>
> Also, in X-H---A, is the given distance d(H---A) or d(X---A)?
> could i take hbond distance upto 3.5 angstrom ?
>
> Thanking you
> mary
>
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Apr 05 2017 - 10:00:02 PDT
