[gmx-developers] TI and PMe in GROMACS

Berk Hess hessb at mpip-mainz.mpg.de
Tue Feb 15 17:16:59 CET 2005

Martin Lepsik wrote:

> Dear Berk,
> thank you for your reply.
> So GMX version 3.3 is ready yet? Is it beta or alfa version? Is 
> documentation available? And thermodynamic integration is included?
Thermodynamic integration has been included for years.
But currenlty the free-energy innerloops are missing, because Erik Lindahl
is transferring them to new code.
The thermodynamic integration is described in the (pdf) manual.


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