The file specified by the 'out' keyword will contain the total number of
hydrogen bonds. The data/files generated by the 'series'/'seriesout'
keywords will contain the time series data for each hydrogen bond (1 for
present, 0 otherwise). Do either of these help?
-Dan
On Wed, Dec 14, 2016 at 2:01 AM richa anand <richaaanand.gmail.com> wrote:
> Dear Amber users,
>
>
> I want to calculate number of hydrogen bonds between donor and acceptor
> irrespective of the hydrogen atom donated in each frame. For example
>
>
> Acceptor Donor-hydrogen Donor Frames Frac.
> Avg. dist.
>
> RU_247.O2P ARG_52.HH12 ARG_52.NH1 98387 0.9839 2.8620
> RU_247.O2P ARG_52.HH11 ARG_52.NH1 2 0.0000 3.4335
>
>
> in above example there are two hydrogen bond interaction between RU_247.O2P
> and ARG_52.NH1. Each interaction has different number of occurrence. From
> this data I cant analyse in which frame interaction one was present or
> absent and in which frame interaction two was present or absent.
>
> I want result in the format given below:
>
> Acceptor Donor Frames Avg.dist
> RU_247.O2P ARG_52.NH1 ----- -----
>
>
> If I simply add occurrence of both interaction to know the real occurrence
> of interaction between RU_247.O2P ARG_52.NH1, then there is a
> possibility
> of redundancy of adding the frames. Can anybody help me to change the
> source code of CPPTRAJ to find out the expected result that I want. I know
> this change should be done in printing the "nframes" action command in
> CPPTRAJ, but unable to do it.
>
>
> Any help is appreciated.
>
>
> Thanks,
>
> Richa
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Received on Wed Dec 14 2016 - 11:00:05 PST
