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MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
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Issue #58 - Minimization #86

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

(#58 )Explained FESetup performs a minimization and some software may proceed with a further minimization before the alchemical run. SOMD does a further minimization.