MARVEL-VES School February 2017

Tutorials from the MARVEL School on Variationally Enhanced Sampling that was held in Lugano, February 14-17, 2017.

Suggested readings

Metadynamics:

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint, Annu. Rev. Phys. Chem. 2016

Variationally Enhanced Sampling:

Variational Approach to Enhanced Sampling and Free Energy Calculations, Phys. Rev. Lett. 2014

Variationally Optimized Free-Energy Flooding for Rate Calculation, Phys. Rev. Lett. 2015

Tuesday February 14

Tutorial 1: Introduction to PLUMED and analyzing molecular simulations

Wednesday February 15

Tutorial 2: Biasing with metadynamics

Tutorial 3: Biasing with variationally enhanced sampling

Thursday February 16

Tutorial 4: Further on variationally enhanced sampling

Tutorial 5: Advanced collective variables

• Path CVs
• Multicolvar
• Dimensionality reduction

Friday February 17

Tutorial 6: Obtaining kinetics from molecular simulations