Python implementation of the multistate Bennett acceptance ratio (MBAR)

Experimental and calculated small molecule hydration free energies

Full automation of relative protein-ligand binding free energy calculations in GROMACS

Experimental small molecule hydration free energy dataset

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at

Resistors can now be negative ohms and reciprocal (Mho's Law): Current equals Resistance divided by Voltage. Expanded coupling coefficient on transformers. Added scientific notation spanning 10e48. BTW, William Lyne says that the electromagnetic force is 10e40 times greater than the gravitational force in his book: Occult Ether Physics.

Ion solvation free energy with spherical boundary conditions