Chapter 7: MD in Different Ensembles Flashcards
1
Q
MD in Different Ensembles
(Overview)
A
- Infinite system: all ensembles equilavent
- Finite system: ensemble choice important
2
Q
Langevin Dynamics
A
Includes effects of friction (from collision with solvent, or air, molcules) and occasiona pertubations (from collisions with higher energy)
3
Q
Langevin Dynamics
(Properties)
A
4
Q
Langevin Dynamics
(Advantages)
A
- no need for explicit solvent molecules
- long runtimes
5
Q
Langevin Dynamics
(Disadvantages)
A
- unphysical dynamics
- destroys conservation of momentum
- e.g. hydrodynamic interactions screened
6
Q
Temperature in NVT
A
There exists temperature- fluctuations in a finite system
