AMBER: free energy perturbation

From: Herbert Georg <>
Date: Tue, 06 Apr 2004 12:21:55 -0300

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.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Tue Apr 06 2004 - 16:53:01 PDT
Custom Search