[gmx-developers] Jarzinsky Relationship in Gromacs

[hessb at mpip-mainz.mpg.de]

> Is Gromacs able to calculate the work and forces of a restrained bond (a
> NMR
> 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).

Berk.