[gmx-developers] TI and PMe in GROMACS

Martin Lepsik lepsik at uochb.cas.cz
Tue Feb 15 17:41:36 CET 2005

Dear Berk and Florian,
thank you for your advice.

As far as I could find (manual of GMX 3.2), only FEP slow growth is 
described. Where do I find thermodynamic integration? Do I get manual 
for ver. 3.3 via CVS? How is it done? (Sorry for this stupid question.)

> But currenlty the free-energy innerloops are missing, because Erik 
> Lindahl
> is transferring them to new code.

Is it a matter of weeks or months? Can you predict?

Until then, the way is to use TI and electrostatic cutoff/reaction field?

All the best,


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