Re: [AMBER] NOE calculation cpptraj

From: David A Case <david.case.rutgers.edu>
Date: Mon, 9 Nov 2015 08:13:25 -0500

On Mon, Nov 09, 2015, Neha Gandhi wrote:
> I am trying to calculate distance (type noe and upperbound 6.5).
>
> I got the output
> NOE < 6.50 for 8.00% of the time
> NOE <r^-6>^(-1/6)= 7.0877

The formula used is given on the same line as the value: compute the average
value of 1/r^6 (averaged over all snapshots). The raise that value to the
(-1/6) power.

....dac


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Received on Mon Nov 09 2015 - 05:30:04 PST
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