[gmx-developers] Jarzinsky Relationship in Gromacs

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Tue Sep 25 12:16:42 CEST 2007

> Is Gromacs able to calculate the work and forces of a restrained bond (a
> restrain) moved with a constant rate between two distances to create
> Jarzinsky profiles just as Amber does? If not, which subroutine you
> recommend I should modify to do this?

Nearly all bonded interactions can be used in free-energy calculations
in Gromacs. Only NMR distance restraints can not.
So it depends on what you need.
If you want a harmonic restraint, it can be done (see the manual).


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