freeEnergy of conformational change of a test molecule

From: Uma Mahankali (
Date: Wed Nov 16 2005 - 13:33:18 CST

Dear all,

I just a ran a free energy of conformational change for ethane with
the dihedral angle as the reaction coordinate and plotted the free
energy change as a function of the angle.
The forward and backward curves are separated by 3 kcal/ mol. Is it
due to hysteresis similar to FEP calculations? Also, is 3 units of
shift ok?


Uma Mahankali,
Graduate Student,
Department of Chemistry,
University of Cincinnati,

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