Hi all,
I have a question on umbrella sampling. The problem is in the calculation
of "Vi(Xj)" i.e. the harmonic potential of window # i in bin # j.
There may be more than one point in bin # j that belong to window # i. In
such a case
1) do we calculate the harmonic potentials for each point in bin # j with
respect to the center of the window # i and then add them together and call
it "Vi(Xj)"
OR
2) do we calculate the harmonic potential for the center of the bin # j
with respect to the center of the window # i and call it "Vi(Xj)".
I think the former is better. I would like to have your expert opinion on
this matter.
Thank you very much
Sajeewa Dewage
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Received on Mon Jun 10 2013 - 11:30:02 PDT
