Hi,
This occurs because solute-solvent hydrogen bonds are non-specific,
i.e. the same solute atom could be bonded to different solvent
molecules at the same time. This is why in the solvent average output
the 'Frame' column becomes 'Count'.
-Dan
On Tue, Feb 17, 2015 at 12:14 AM, Vijay Achari <glycoamber.gmail.com> wrote:
> Dear Sir,
>
> I used cpptraj to calculate solute-solvent hydrogen bonding. In the output
> file I got to know the fraction of the donor-acceptor is more than value
> 1.0.
>
> Why this happens and how to interpret this?
>
> Thank you.
> Vijay
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 17 2015 - 09:30:02 PST
