In the supplementary material of the all-informative 2015 JChem paper The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design there is one detail that I do not understand and was curious about. Namely, “Rosetta predictions of density, heat of vaporization (∆Hvap) and heat capacity (Cp(l))”.
A delta Gibbs free energy of folding, of binding or of catalysis cannot be split into entropy and enthalphy and heat capacity. And also Rosetta uses hybird statistical potentials and not fully alchemical ones. So I am intrigued on how these numbers were calculated. I would have guessed via the CartesianMD mover, but this does not have a `gmx energy` command like GROMACS, say.
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