An Automatized RE-EDS Sampling Procedure

RiesBen released this 30 Apr 09:04

· 460 commits to main since this release

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Version 1.0 - used in:

RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology; Benjamin Ries^, Salomé Rieder^, Clemens Rhiner, Philippe H. Hünenberger and Sereina Riniker (2022).
Relative Free-Energy Calculations for Scaffold Hopping-Type Transformations with an Automated RE-EDS Sampling Procedure; Benjamin Ries, Karl Normak, R.Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker (2022)

Assets 2