Thank you very much for your answer.
Sincerely,
GS
On Mon, Aug 24, 2015 at 10:56 PM, Hai Nguyen <nhai.qn.gmail.com> wrote:
> actually there are more than 1 step to get this plot in pytraj.
>
> I follow Dan's comment and just made an example for pytraj here
>
> http://amber-md.github.io/pytraj/doc/build/html/tutorials/hbonds.html
>
> Hai
>
> On Mon, Aug 24, 2015 at 10:40 AM, Daniel Roe <daniel.r.roe.gmail.com>
> wrote:
>
> > Hi,
> >
> > If I understand what you want to do, there is not currently a way to
> > get this plot directly in cpptraj. What you would have to do is save
> > the time series for each hydrogen bond with the 'series' keyword, then
> > add up # of hydrogen bonds involving the same residue in an additional
> > step. Alternatively you may be able to use pytraj, the python
> > interface to cpptraj to do this in one step.
> >
> > Hope this helps,
> >
> > -Dan
> >
> >
> >
> > On Sun, Aug 23, 2015 at 10:15 PM, Garisekurthi Satheesh
> > <gschembio.uohyd.ac.in> wrote:
> > > Dear Amber Users,
> > >
> > > Some one please provide cpptraj command for plotting number of hydrogen
> > > bonds with respect to residue number.
> > >
> > > Please kindly give your answer.
> > >
> > > Thank you.
> > > GS
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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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> >
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Received on Mon Aug 24 2015 - 11:30:03 PDT
