Hi All
I have one query regarding H-Bond calculation.When I went through the amber
mailing list regading it.
I got that :-
| 45.83 2.699 (0.11) 17.10 ( 8.78) 17.2 ( 13.0) 68 |.-xxo**o
%occupied is the percent of time the hbond is formed over the trajectory
(i.e. 45.83%)
If total trajectory is consider to be 100 the then according to above % of
H-Bond occupancy intotal run is 45.83%
I think what I am interprating is right.
When I did calculation of H-Bond occupancy for my system got %occupancy more
than 100
2128 :88.OE1 | solvent acceptor | 111.22 2.764 ( 0.12) 21.10 (11.78) 9.9 (
7.2) 66 |*........................ .-x...........xx . . .|
How this will be more than 100 if I consider whole run 100?
Am I missinterprating something?
Can anybody please suggest me.
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Tue May 03 2011 - 11:30:03 PDT
