Re: [AMBER] Calculate average property

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 20 Sep 2013 21:37:16 -0700

I think you would want to consider as many frames as possible, and
look at more than just averages of whatever measurements you analyze.

E.g. test whether your results converge or not as more frames are
added to the analysis.


Gargi Borgohai <> wrote:

> Dear amber Users,
> I want to calculate average value of 'folded fraction' (at a particular
> temperature) of a protein which is simulated by REMD method. For this
> purpose temperature based trajectories are generated first. After that is
> it necessary to take average over all the frames at that particular
> temperature?
> Thanking you in advance..
> Sincerely
> Gargi Borgohain
> IIT Guwahati
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Received on Fri Sep 20 2013 - 22:00:02 PDT
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