SeSE course Advanced Molecular Dynamics


Day 1:
Introduction + exercise

Day 2:
Force fields
Ensembles
Complex models
Methanol constraint exercise here

Day 3:
REMD
REMD exercise here

Day 4:
Sampling
Accelerated weight histogram method
Free energy
Solvation free energy exercise here

Day 5:
Systematic coarse-graining
Methane solvation coarse-graining here

Day 6:
MD parallelization

Project, the week after:
Project instructions