Hi ,
I have a couple of problems when using umbrella sampling to calculate the PMF.
The system under study is a fullerene passing through a large ring, so I select the distance
between the centroids of them (not center of mass) as the reaction coordinate. Which selection
is more reasonable, the centroid or the center of mass? Though in amber, only center of mass available.
When doing umbrella sampling, whether ntf=ntc=2 is still able to be used in the above process?
Thank you in advance!
Junjian Miao
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Received on Fri Jun 15 2012 - 17:30:02 PDT
