[gmx-users] CMAP and Free Energy

Mark Abraham mark.j.abraham at gmail.com
Wed Feb 27 18:58:57 CET 2013

Unfortunately, there's lots of areas of complex software projects where the
interaction of some new feature with some old feature is not of enough
interest to the people who maintained/developed those features for them to
put work into them. You can file a feature request at
redmine.gromacs.orgso that people know there is some interest in it -
but don't hold your
breath waiting!

Offhand, I can't think of a theoretical reason why that'd be a problem, but
I'm an expert in neither FE calcs nor the details of CMAP :-)


On Wed, Feb 27, 2013 at 12:08 PM, francesco oteri <francesco.oteri at gmail.com
> wrote:

> Dear gromacs users,
> can someone of you explain me why CMAP is not managed in  Free Energy?
> I guess that the force derived by CMAP can be traited as any other force.
> Is there any theoretical problem in doing:
> CMAP(lambda) = (lambda)*CMAP +(1-lambda)*CMAP
> ?
> Francesco
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