Computer Simulations for Physical Scientists

Spring 2003

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

 

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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. 

 

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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                   Delaggo

o                   Schwenk

o                   Smirnova

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                   Tersoff_1988

o                   Balamane_1992

o                   Foiles_1986

o                   Jorgensen_OPLS_1996

o                   Cornell_1995

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

 

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Resources

¨      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

 

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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.