Examples

The following examples have been provided to demonstrate how cctk can be used for real-world problems. Supplemental files and all scripts can be found on Github (tutorials/). Please compute responsibly.

Note: This section is currently being updated. The information here is for an older version of cctk and may not work as expected. However, the information in the “Recipes” section is current.

Examples:

• Tutorial 01: Changing File Types
• Tutorial 02: Generating New Conformations
• Tutorial 03: Bulk Analysis/Resubmission
• Tutorial 04: Using Groups
• Tutorial 05: Plotting the 2D PES
• Tutorial 06: Performing a Conformational Search
• Tutorial 07: Combining Multiple Molecules
• Tutorial 08: Analysis Along the Reaction Coordinate