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From: Jason Swails <jason.swails.gmail.com>

Date: Mon, 9 Nov 2015 08:00:50 -0500

On Sun, Nov 8, 2015 at 9:49 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:

*> Dear List,
*

*>
*

*> 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
*

*>
*

*> I am wondering how is the value of 7.0877 calculated?
*

*>
*

The formula given tells how it's calculated. <r^-6> is the average value

of r^-6, where r is the distance between the two atoms you are analyzing,

and the average is taken over every frame (not just the number of frames

where it is < 6.50). Raising that average to the -1/6 power gives you

7.0877.

HTH,

Jason

Date: Mon, 9 Nov 2015 08:00:50 -0500

On Sun, Nov 8, 2015 at 9:49 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:

The formula given tells how it's calculated. <r^-6> is the average value

of r^-6, where r is the distance between the two atoms you are analyzing,

and the average is taken over every frame (not just the number of frames

where it is < 6.50). Raising that average to the -1/6 power gives you

7.0877.

HTH,

Jason

-- Jason M. Swails BioMaPS, Rutgers University Postdoctoral Researcher _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Mon Nov 09 2015 - 05:30:03 PST

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