AMBER Archive (2006)

Subject: Re: AMBER: Values of Spring Constants

From: David A. Case (case_at_scripps.edu)
Date: Fri Feb 03 2006 - 17:51:22 CST

On Fri, Feb 03, 2006, Sai Kumar Ramadugu wrote:

> I tried with three different windows. When I use the makeANG_RST, the
> values it generated for rk2=rk3=2.0. I doubled this value and submitted it
> to WHAM. But still the output is what it is earlier. It looks like this:
>
> Coor Free +/- Prob +/-
> 101.000000 nan nan nan nan

Have you looked at the DUMPAVE files you get? Do they look reasonable?
You could make histograms of each individually to make sure that what you are
giving to WHAM makes sense. This would help decide if the problem is on the
Amber side or the WHAM side.

...dac

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