On Fri, Apr 29, 2011, steinbrt.rci.rutgers.edu wrote:
>
> sounds like you could start with MMPBSA which is useful for binding
> energies or use thermodynamic integration which is FEP-like. Both methods
> are detailed in the manual and tutorials.
>
>
> On Fri, April 29, 2011 12:41 am, Chirag Vora wrote:
> > I am calculating free energy of interaction between a small molecule and a
> > polymer. To achieve this I want to adopt *Free Energy Perturbation
> > (FEP) *approach.
Just to augment/clarify Thomas' answer: there is no support for free energy
perturbation studies in current releases of Amber.
....dac
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Received on Fri Apr 29 2011 - 15:30:03 PDT
