XTP Tutorials

• DFT + GWBSE Energy Calculation Using CH4
  • Introduction
  • Requirements
  • Interacting with the XTP command line interface
    • Note
  • Running a calculation with the default options
  • Running a calculation using your own input file
  • Partial Charges
  • Spectrum Calculation
  • (Optional) Plot the spectrum
• Atomic Forces and Geometry Optimizaiton
  • What this tutorial is about
  • Define the molecular structure
  • Configure the xtp calculator
  • Compute the forces
  • Geometry optimization
• Single Point Energy using pyxtp
  • What this tutorial is about
  • Define the molecular structure
  • Instantiate the xtp calculator
  • Configure the xtp calculator
  • Run the calcuation
  • Visualize the results
• QMMM workflow using GROMACS and VOTCA-XTP
  • What is this tutorial about
  • Requirements
  • Interacting with the XTP command line interface
    • Note
  • Setting the environment
  • Generate the topology from the Gromacs file
  • Check the mapping
  • Neighborlist Calculation
  • Read reorganization energies
  • Compute site energy
  • Site energy and pair energy analysis
  • QM energy calculation
  • QM calculation for pairs
  • Coupling
  • Coupling analysis
  • QMMM calculations