On Feb 22, 2013, at 1:13 AM, Justin Lemkul wrote:
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
The important thing is that your PMF is calculated along a sensible
reaction coordinate. In the worst case there may be free energy
barriers perpendicular to your coordinate which the system would have
to cross. Those will be important for the kinetics and thermodynamics
that you aim to study, but will not appear in your PMF.
Erik
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