Activities In Development
Welcome to the York Group’s In Progress Activities!
These activities are currently being developed and refined, and are likely not what you want to be using to learn. However, if you are interested in seeing what is coming soon, feel free to explore these in-progress activities.
Activities in Development
- Training a QM/MM+ΔMLP model with DeePMD-kit from AMBER simulation data
- Optimizing Lambda Schedules for Alchemical Free Energy Calculations
- TCL Scripting Basics
- Writing a VMD TCL Script
- Alchemical free energy calculations of pKa shifts in the MTR1 ribozyme