[AMBER] H-Bond %occupancy

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Tue, 3 May 2011 23:41:03 +0530 (IST)

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
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