QM Conformational search 1-2

Conformational Search and QM Refinement: Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer template is used to present the results. [Version: 4.4 Requires: MacroModel, Jaguar]


This is a companion discussion topic for the original entry at https://kni.me/w/vojdNdj7haxyAMhp