XTP TutorialsΒΆ
- DFT + GWBSE Energy Calculation Using CH4
- Atomic Forces and Geometry Optimizaiton
- Single Point Energy using
pyxtp - QMMM workflow using GROMACS and VOTCA-XTP
- What is this tutorial about
- Requirements
- Interacting with the XTP command line interface
- 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
- QMMM workflow using LAMMPS and VOTCA-XTP
- What is this tutorial about
- Requirements
- Interacting with the XTP command line interface
- 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
- QMMM Calculations
- Kinect Monte Carlo Simulations Using LAMMPS