AMBER Archive (2004)

Subject: AMBER: free energy perturbation

From: Herbert Georg (hcgeorg_at_if.usp.br)
Date: Tue Apr 06 2004 - 10:21:55 CDT

Hi all,

I would like to perform a free energy perturbation calculation in which
the free energy difference reffers to inclusion of a molecule into
another. It doesn't change its atom type, element or charge but only
moves from the inside to the outside of the host molecule. Is this
possible to do with AMBER?? In Leap I haven't seen this possibility,
namely the perturbation of the position of the molecule.

Thanks
Herbert

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