CoCo

CoCo ("Complementary Coordinates") is a method for testing and potentially enriching the the variety of conformations within an ensemble of molecular structures. It was originally developed with NMR datasets in mind (Laughton et al. Proteins 2007), but has recently also been shown to be a very effective enghanced sampling method when combined with MD (Shkurti et al., JCTC 2019). CoCo-MD workflows can easily be created using Crossflow.

For more details see here.

CoCo-MD Diagram