choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Debug discrepancies between microstate absolute free energies and compound free energies in compound view #91

Open jchodera opened 3 years ago

jchodera commented 3 years ago

When clicking on a compound like this one, the microstate absolute free energies and compound absolute free energies are not concordant. We should have

e^{-g_c} = \sum_i^{N_i}  \pi_{ci} e^{-g_{ci}}

where g_c is the absolute (dimensionless) free energy of compound c, i runs over N_i microstates for compound c, and \pi_{ci} is the equilibrium probability of microstate i in solution (usually assumed to be 1 / N_i).

This is probably just a simple typo somewhere or missed normalization.