[gmx-users] Distance for window spacing in US?

Justin Lemkul jalemkul at vt.edu
Fri Feb 22 01:13:56 CET 2013

On 2/21/13 6:24 PM, Yun Shi wrote:
> So in umbrella sampling, does it really matter if the vector
> connecting the COMs of protein and ligand is NOT parallel with the
> vector of the pulling force (although the pull rate is 0)?
> I guess as long as the force in each sampling window is along the same
> direction, we can in theory get potential of mean force along any
> direction.

I honestly don't know how that would affect things.  Perhaps someone else who 
has dealt with such cases can comment, but typically it is easiest to define the 
reaction coordinate to be coincident with the direction(s) along which you wish 
to apply the umbrella restraint.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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