[gmx-users] Gromacs Jacobian in free energy calculations

BOSISIO Stefano s1374284 at sms.ed.ac.uk
Mon Aug 22 14:18:46 CEST 2016

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,

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