MD4

Molecular Dynamics 4

Dave Willock

Molecular systems, constraints.

This lecture will consider the use of constraints to allow all atom simulations to operate with fixed bond lengths or other degrees of freedom removed from the system.

1. Lagrangian equations of motion.
2. Mathematical concepts for introduction of constraints.
3. Example use of constraint force for a fixed bond.
4. Practical implementation of constraints for more complex systems.
5. SHAKE and RATTLE approaches.