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Examples and Guides

The following contains an overview of all example applications of CREST.


Table of contents

  • Example 1 - A simple conformational search with CREST.
  • Example 2 - A guide to sorting ensembles with CREST.
  • Example 3 - A conformational search with CREST's NCI mode for non-covalent systems.
  • Example 4 - A guide to constrained conformational sampling with CREST.
  • Example 5 - A guide to protonation/deprotonation sampling with CREST.
  • Conformational Entropy - A guide to the calculation of conformational entropies with CREST.
  • Publication Examples - Examples from the original PCCP publication of CREST.
  • QCG Examples - A collection of examples for the QCG subprogram.
  • MECP Calculations - Minimum energy crossing point applications implemented CREST.
  • Utility Tools - This section contains an overview of utility applications implemented CREST.

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Copyright © 2022-2023 Philipp Pracht.

CREST is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.