Sampling Applications

The following contains an overview of (conformational) sampling applications of CREST.

Table of contents

• Metadynamics-based Conformational Sampling - A simple conformational search based on metadynamics simulations.
• NCI Conformational Sampling - A conformational search with CREST's NCI mode for non-covalent systems.
• Constrained Sampling - A guide to constrained conformational sampling.
• Conformational Entropy - A guide to the calculation of conformational entropies with CREST.
• Protonation Site Calculation - A guide to protonation/deprotonation sampling.
• Restarting a Conformational Search - How to resume an interrupted iMTD-GC or entropy-mode conformational search from its last checkpoint.