In the manual for Amber 11p.108 it is stated that
The method should be thought of as an umbrella sampling where the center of the restraint is time-dependent as in:
Vrest (t) = (1/2)k[x − x0(t)]2
where x could be a distance, an angle, or a torsion between atoms or groups of atoms.
My question is how does the above equation define the centre of the restraint?
Answers to this question would be much appreciated
Regards
George
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Received on Sat Mar 23 2013 - 15:00:03 PDT
