Chapter 7: MD in Different Ensembles Flashcards Preview

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Flashcards in Chapter 7: MD in Different Ensembles Deck (6):
1

MD in Different Ensembles 
(Overview)

  • Infinite system: all ensembles equilavent 
  • Finite system: ensemble choice important

2

Langevin Dynamics

Includes effects of friction (from collision with solvent, or air, molcules) and occasiona pertubations (from collisions with higher energy)

3

Langevin Dynamics 
(Properties)

4

Langevin Dynamics 
(Advantages)

  • no need for explicit solvent molecules
  • long runtimes

5

Langevin Dynamics 
(Disadvantages)

  • unphysical dynamics
  • destroys conservation of momentum
    • e.g. hydrodynamic interactions screened

6

Temperature in NVT

There exists temperature- fluctuations in a finite system