AMBER Archive (2006)

Subject: Re: AMBER: Values of Spring Constants

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Thu Feb 02 2006 - 05:34:30 CST

why is the # of windows equal to 1? that's not umbrella sampling.

Sai Kumar Ramadugu wrote:
> Dear Sir,
> I tried using hormonic potential as u told in the earlier mail. I
> used rk2=rk3=30.0. For the value of spring constant I doubled the
> value and submitted to the WHAM. But the free energy is not calculated
> properly. The output of HWAM is as follows:
>
> # ../../wham/wham 0.0 360.0 100 0.0 300.0 0 test1.out test1.o
> #Number of windows = 1
> # Dumping simulation biases, in the metadata file order
> # Window F (free energy units)
> # 0 nan
>
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