Re: [AMBER] Force constant in umbrella sampling

From: Adrian Roitberg <>
Date: Wed, 04 Sep 2013 16:08:47 -0400

Hi Fabricio,

Yes, it is perfectly fine. In fact there is no reason why they should be
equal ! You just have to make sure that WHAM or whatever unbiasing
program you use, accounts for that.


On 9/4/13 4:02 PM, Fabrício Bracht wrote:
> Hi. Would it be correct to use different force constants for different
> windows in umbrella sampling. Since the umbiased PMF for each window is
> calculated based on the N individual umbiased distribution functions, I
> would imagine that this is ok, as long as the overlap between windows is
> still of a considerable amount. Is this correct?
> Thank you
> Fabrício
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> AMBER mailing list

                             Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
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Received on Wed Sep 04 2013 - 13:30:03 PDT
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