Re: freeEnergy of conformational change of a test molecule

From: Uma Mahankali (
Date: Thu Nov 17 2005 - 08:45:12 CST

Identical but shifted curves...I increased the numsteps and now I dontsee this problem anymore. Seems like I didnt run it long enough.

On 11/17/05, Chris Chipot <> wrote:> Are you talking about identical but shifted free energy profiles, or> really different curves?>> Chris Chipot>>> Uma Mahankali wrote:>> >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?> >> >Thanks,Uma> >> _______________________________________________________________________>> Chris Chipot, Ph.D.> Equipe de dynamique des assemblages membranaires> Unité mixte de recherche CNRS/UHP No 7565> Université Henri Poincaré - Nancy 1 Phone: (33) 3-83-68-40-97> B.P. 239 Fax: (33) 3-83-68-43-87> 54506 Vandœuvre-lès-Nancy Cedex>> E-mail:>
                           >> To sin by silence when we should protest makes cowards out of men> Ella Wheeler Wilcox> _______________________________________________________________________>>>

--Uma Mahankali,Graduate Student,Department of Chemistry,University of Cincinnati,Ohio-45219USA

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