Skip to content
Ab initio Molecular Dynamics with i-PI
Lecture
Initializing search
GitLab
Ab initio Molecular Dynamics with i-PI
GitLab
Home
Lecture
Preparations
1. i-PI workflow
2. Microcanonical ensemble
3. Importance of step size
4. Thermostats
5. Vibrational analysis
6. Thermodynamic integration
7. Running simulations at constant pressure
Appendix
References
Lecture
Lecture slides:
Mariana Rossi: Ab initio molecular dynamics