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. [Requires: MacroModel, Jaguar]


This is a companion discussion topic for the original entry at https://kni.me/w/cubv6K5ftlL_mgQv