链接
http://www.cobalt.chem.ucalgary.ca/ziegler/Chem699.08/lectures.html

内容
[size=+3]Scheduled Lectures [size=+1]The text book will be : [size=+2]Andrew R. Leach Molecular Modelling. Principles and Applications or for short MM. [size=+2]Time and Place: Every Thursday at 13:00-14:00 in SB 324 [size=+1]I. Computer Simulation Methods (Chapter 5 of MM)
  

Lecture # and date	speaker	Title	MM Page numbers
1. May 3Handout	R.Paul	Basic elements of computer simulation.   Lecture-note (Pdf) Handout	261-266
2. May 10 NOTE LECTURE AT 12:00-13:00	R.Paul	Calculation of simple thermodynamic properties and phase space Handout	266- 274
3. May 17	H.M. Senn	Practical aspects of computer simulation including boundaries and the monitoring of equilibration. Handout	274-283
4. May 24	S.Patchkovskii	Truncating the potential and the minimum image convention Handout(PDF) Handout(PowerPoint)	283-294
5. May 31	I.Hristov	Long range forces including the cell-multipole method for non-bonded interactions Handout (PowerPoint)	294-302
6. June 7	J.Cooper	Analysing the results of a simulation  and estimating errors.   Handout(PDF) Handout(PowerPoint)	302-306

  [size=+1]II. Molecular Dynamics Simulation methods (Chapter 6 of MM)
  
  

Lecture # and date	Speaker	Title	MM pages
7. June 14	Tim Firman	Molecular dynamics using simple models as well as continous potentials   Handout(PowerPoint)	313-323
8. June21	P.Brunelle	Running molecular dynamics with constraints included Handout(PowerPoint)	323-333
9. June 28	J.Pushie	Calculating time dependent properties Handout(PowePoint)	333-342
10. July 5	M.Seth	Molecular dynamics as constant temperature and pressure Handout(PowerPoint)	342-347
11. July 12	E.Zurek	Incorporating solvent effects into molecular dynamics: potentials of mean force and stochastic dynamics Handout(Pdf) Handout (PowerPoint)	347-352
12. July 19	D.Deubel	Conformational changes from molecular dynamics simulations and MD simulations of chain amphiphiles Handout	352-363

  [size=+2]SUMMER BREAK
  [size=+1]III. Monte Carlo Simulation methods (Chapter 7 of MM)
  
  

Lecture # and date	Speaker	Title	MM Pages
13. September 13	I. Hristov	Calculating properties by integration and the Metropolis method. Handout	371-382
14. September 20	J.Pushie Please note this lecture is in SB 227	Real and bias Monte Carlo methods for molecules, polymers. Handout	382-394
15. September 27	R.Paul	Monte Carlo methods for different ensembles and the chemical potential Handout	394-399
!6. October 4	J.Autschbach	Simulating phase equilibria by Gibbs ensemble Monte Carlo method. Handout	399-408

  [size=+1]IV. Modeling Free Energies, Solvation and Reactions (Chapter 9 of MM)
  
  

Lecture # and date	Speaker	Title	MM page number
17. October 11	A.Rauk	The difficulty of calculating free energies and free energy differences by computer.	481-493
18. October 18	D.Reid	The calculation of enthalpy and entropy differences Handout	493-502
19. October 25	E.Zurek	Continuum representations of the solvent Handout	502-510
20. November  1	K.Vanka	More refined continuum methods   Handout	510-518
21. November 8	J. Cooper	Modelling Chemical reactions- I   Handout	518-523
22. November  15	P.Brunelle	Modelling Chemical reactions-II	523-528

[size=+1]V. Student Presentations
  
  

Date	Speaker	Title	Handout
23. November 22	E.Zurek	Solvation Models Handout Writeup
24. November 29	J. Cooper	Solvation Entropy handout
25. December 6	I. Hristov	Quantum Monte Carlo
26. December 13	P.Brunelle	Protein Folding handout

很好的入门教材，谢谢分享！

不错，不过稍稍简略了点，呵呵:)

谢谢 要花时间好好看看~~

正在寻找入门级的资料那。谢谢楼主！！

MS不错啊
谢谢楼主了

谢谢楼主
很不错的入门教材

学习下，谢谢楼主！！！

确实是入门级别的东西！

thank you for sharing

谢谢搂主拉

很感谢楼主，但由于时间所限，请问楼主有没有中文网站提供入门知识，可以让我在一个月内熟悉MD