Examples

The following contains examples for the usage of tqchem. A good entry point are the examples on conformer search using the TTConf algorithm.

Examples

• Conformer’s coordinate screening
• Conformer Search
  • Representation of a molecule
  • Perform optimization
  • Visualize the molecule with lowest energy
  • Optimize structure using CREST:
  • Compare energies of rdkit and ttconf conformers
  • Bond selection
  • Ring systems
• Create a vmd movie from .xyz file
  • Create molecule and scan two coordinates
• One- and Two-Dimensional Scans of Potential Energy
  • Introduction
  • Step 1: Setting Up Paths and Parameters
  • Step 2: Internal coordinates and bond to screen
  • Step 3: Screen single coordinate
  • Step 4: Plot results
  • Step 5: Visualize the conformers during the screening
  • Step 6: Screening two coordinates
  • Step 7: Screen two coordinates
  • Step 8: Plot energy as a function of both dihedral angles
• Simulate IR spectrum
  • Create molecular system from xyz block
  • Calculate and plot the IR spectrum