[gmx-users] Gromacs Jacobian in free energy calculations
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,
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: not available
More information about the gromacs.org_gmx-users