Daniel,
Let me understand a bit on this. If I have any further issues I shall come
back.
For now, thanks for the explanation.
Regards
Vijay
On Wed, Feb 18, 2015 at 1:20 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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
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>
>
> --
> -------------------------
> 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)
>
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Received on Tue Feb 17 2015 - 21:00:02 PST
