Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...

More documents

Recommendations

Info

Molecular Dynamics Chapter 1.1 The Simplest Algorithm: Velocity Re-scaling ΔT = N 1 2 i λ i 2 ∑ i= 1 3 m ( Nk v B ) 2 − 1 2 N ∑ i= 1 2 3 m v i Nk 2 i B ΔT = ( λ 2 −1) T ( t) λ = T new / T ( t) T = new T t arg et
Molecular Dynamics Chapter 1.1 The Simplest Algorithm: Velocity Re-scaling 1. Not real canonical ensemble, although it is close. 2. Maxwell-Boltzmann distribution can not be guaranteed. Scaling frequency is not robust (ad hoc). 3. Propagation stability can be destroyed. 4. How to make judgments during the simulations kinetic energy and potential energy exchange.
Page 1 and 2: Molecular Dynamics Chapter 2. Molec
Page 3 and 4: Molecular Dynamics Chapter 2.1 Basi
Page 9 and 10: Molecular Dynamics Chapter 2.2 Cano
Page 15: Molecular Dynamics Chapter 1.1 Ther
Page 19 and 20: Molecular Dynamics Chapter 1.1 Bere
Page 21 and 22: Molecular Dynamics Chapter 1.1 Stoc
Page 23 and 24: Molecular Dynamics Chapter 1.1 Inte
Page 29 and 30: Molecular Dynamics Chapter 1.1 Stoc
Page 31 and 32: Molecular Dynamics Chapter 1.1 Nose
Page 33 and 34: Molecular Dynamics Chapter 2.1 Gran
Page 35 and 36: Molecular Dynamics Chapter 2.1 How
Page 37 and 38: Molecular Dynamics Chapter 2.1 Exte
Page 43: Molecular Dynamics Chapter 2.1 Exte

Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...

Create successful ePaper yourself

Delete template?

Save as template?