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 Tue Dec 13 2016 - 23:30:03 PST
