[gmx-users] Umbrella Sampling - Changing force constant values between samples

Justin Lemkul jalemkul at vt.edu
Mon Oct 22 21:57:46 CEST 2018

On 10/22/18 1:45 PM, Dan Gil wrote:
> Hello,
> I am wondering if it is valid to use different force constant (k) values
> between samples for umbrella sampling.
> It seems that gmx_wham accepts different k values in a set, but I wanted to
> make sure this is OK. Should I be wary of any artifacts with these
> simulations?

People do this all the time. I can't think of anything unexpected that 
would happen.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
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