[gmx-users] Gromacs Jacobian in free energy calculations

[BOSISIO Stefano]

Hi everybody  :)

I was wondering how gromacs performs a free energy calculations. In particular, for a relative free energy of hydration calculation, via a thermodynamic cycle in single topology is the Jacobian calculated?
How did it calculate the free energy if all the bonds are constrained during the calculation?
Thank you very much,


Best wishes,

Stefano
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