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248

mit

Python implementation of the multistate Bennett acceptance ratio (MBAR)

mbar pymbar python research equilibrium free-energies thermodynamic-states single-molecule-pulling bennett-acceptance-ratio extended-bridge-sampling molecular-dynamics-simulations multistate-bennett-acceptance-ratio

Created 2013-05-10

1,047 commits to master branch, last one 9 days ago

116

unknown

Experimental and calculated small molecule hydration free energies

python database hydration solvation free-energies calculated-values experimental-data experimental-values

Created 2014-09-26

77 commits to master branch, last one 7 years ago