David Koes edited APBS_cite_Baker_2001_performs_solvation__.tex  about 8 years ago

Commit id: e55166fe1de98ba74495e47df45275fc0abf5eed

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Sire is a collection of modular libraries intended to facilitate fast prototyping and the development of new algorithms for molecular simulation and molecular design. It has apps for system setup, simulation, and analysis.  WHAM (Weighted Histogram Analysis Method) calculates the potential of mean force (PMF) from umbrella sampling simulations.  yank is built off of OpenMM and provides Python interface for performing alchemical free energy calculations.