Computer Simulations for Physical Scientists

Computer Simulations for Physical Scientists

Spring 2003

Tuesdays & Thursdays: 2:30-3:45 325 Whitmore

Go To: Latest Items Resources Assignments Handouts

Latest Items

· Talks on class projects are Tuesday, May 6, 9 am to noon, Wednesday, May 7, 1-5pm and Thursday, May 8, 1-4pm in room 320 Whitmore.

Assignments

· Assignment #7 due April 1, 2003 (no fooling!)

· Assignment #6 due March 20, 2003

¨ Assignment #5 due February 25, 2003

¨ Assignment #4 due February 18, 2003.

¨ Assignment #3 due Thursday, 6 February 2003. There is a new round of code in the directory also.

¨ Term Project description in WORD (for PC).

¨ Assignment #2 due 30 January 2003.

¨ Assignment #1 due 21 January 2003.

Go To: Latest Items Resources Assignments Handouts

· Handouts for Thermo lecture (date unknown)

o Peter Kollman article in Chemical Reviews, 1993

· Handouts from CP,QM/MM,MD/FEM lecture (April 17)

o Car-Parinello

o Farid Abraham et al, PRB, 1999

· Handouts from QM lecture (April 15)

o QM in a day notes

o Martin Head-Gordon article from JPC 1996

· Carrie McQuaw’s presentation on VMD as a Quicktime movie. The file is 35 Mb so be sure you are using broadband.

· Steve Stuart paper on variable time step

¨ Handout on Interaction Potentials

o Stillinger&Weber_1985

o Balamane_1992

o Jorgensen_OPLS_1996

o Kaminski_1996

o Garrison_ChemRev_1996

¨ Term Project description in WORD (for PC).

¨ Lecture notes from 4 February 2003 on analyzing data

¨ Course Syllabus

¨ Computers for use in the class - Notes

¨ Reserve Book list for Physical Sciences Library in 230 Davey

¨ Original Outline for Course posted on Web.

¨ Questionnaire of Students

Go To: Latest Items Resources Assignments Handouts

¨ Instructor: Barbara Garrison (bjg@psu.edu) - 312 Whitmore, 863-2103

¨ Instructor: Igor Wojciechowski (wojig@chem.psu.edu) – 321B Whitmore, 863-2108

¨ Email to Class: L-CHEM560-SP03@LISTS.PSU.EDU, Class list:

¨ High Performance Computing Group web page: http://gears.aset.psu.edu/hpc/ , send them email at beatnic@cac.psu.edu . They have undergone a name change from CAC to ASET. Some of the addresses have the old form while some the new form.

¨ Yara's hints for tecplot animations

¨ Link to PSU Physical Sciences web site of journal links

¨ PSU Unix Quick Reference

¨ Scifinder The ACS search engine – Start Here

¨ Jim Leous's web page on makefiles

¨ PSU software downloads, here you find info for SSH (Secure Shell) for accessing PSU computers

¨ Chem 408 useful web sites

Go To: Latest Items Resources Assignments Handouts

If you have any problems with this web page, please send bjg@psu.edu an email telling me what is the problem. Thanks & happy computing.