Re: [AMBER] NOE calculation cpptraj

From: Neha Gandhi <n.gandhiau.gmail.com>
Date: Tue, 10 Nov 2015 12:00:03 +0800

Thanks Jason and Dac!

On 9 November 2015 at 21:13, David A Case <david.case.rutgers.edu> wrote:

> 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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-- 
Regards,
Dr. Neha S. Gandhi,
Curtin Research Fellow,
School of Biomedical Sciences,
Curtin University,
Perth GPO U1987
Australia
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Received on Mon Nov 09 2015 - 20:30:03 PST
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