Spring 2006
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Meeting times: |
MWF, 8-9:05 am, |
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Class room: |
Sci 4550 |
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Instructor: |
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Phone: |
320-589-6315 |
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e-mail: |
sboyd@umn.edu |
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Office: |
Science building 2315 |
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Office hours: |
MTF 1-2 pm W 1:00- 3:00 pm |
Friday, April 28,
2006
Watch something like a galaxy formation: ingredients are Chris’s project code, force of gravity, an initial fcc cluster, some initial angular momentum – and – voila…
Wednesday, April 19,
2006
Examples 13 and 14 are documented.
Selected eigenmodes of a hollow shell:
Radial modes: 0-2, 10-1, 1-1, 5-3, 7-4, 9-1,
Tangential modes: 1-1, 6-2, 6-4
Wednesday, April 05,
2006
Chapter 12 documentation and summary data sheet are posted.
Tuesday, March 28,
2006
Check out the webpage for last week’s trip.
Wednesday, March 22,
2006
For the trip to the Twin Cities
on Thursday, March 23:
1. We will leave at 6:30 am from the North Parking Lot
in a 15-passenger van.
2. We are expected at the computing center at circa 10 am.
3. There will be several presentations, and a tour, followed by lunch.
4. At about 1:30/2 pm we will arrive on the TC campus, split and visit
with 4 groups in computational chemistry there.
5. We will leave from the Twin Citites at about 4:30 pm.
6. Please bring some money for a breakfast stop and a dinner stop.
7. If you are able/willing to drive part of the way, please let me know.
You can get an abbreviated certificate for the Van by taking a 45-minute
computer course.
8. If you can't make it on Thursday, please let us know as well.
9. If any emergency comes up: my cell phone number is 320-491-8687.
Friday, March 03,
2006
Until March 17: Determine the evaporation rate of an LJ droplet at about 300 K. Strategy:
- start with initial velocities 400-500 K
- equilibrate, generate final.xyz, vel.xyz for an equilibrated system
- remove all particles (in coordinates and velocities) that are no longer part of the droplet
- perform a long sampling run, reading initial velocities and coordinates
- count number of particles without neighbors (nb(iat)=0) Nfree versus time
- plot Nfree versus time, find slope = evaporation rate.
Thursday, March 02,
2006
Documentation for example 9 is posted.
Monday, February 27,
2006
Documentation for Example 8 is posted.
Current homework:
-2d harmonic oscillator – mapping of probability and velocity (due March 13)
-play with ljmd1, and observe the equilibration phase of a Lennard-Jones droplet
Monday, February 20,
2006:
Documentation for example 7 is posted. I am inserting corrections as we go along, so please compare from time to time. The dispersion of the total energy fluctuation can be calculated by
Hence, we need to keep track only of two sums during a run: esum and e2sum.
Friday, February 10,
2006:
Documentation on Example 6 is posted, regarding pair distribution function and Miller indices.
You can also refer to a sample code in the usual sampleprograms folder.
Thursday, February
02, 2006:
X11 is now installed on one more lab mac. Movies of pill, cigar and sphere are posted.
Wednesday, February
01, 2006:
All of you should be able to use the queueing system by now. Please submit a job by qsub job.sh and check with qstat.
Tuesday, January 31,
2006:
Several new documents have been posted.
Friday, January 27,
2006:
To connect from Mac and successfully pull a graphics application from the server:
ssh –XC
user@arbuckle.morris.umn.edu
Homework:
- One particle in 3d harmonic potential (steepest descent), see example 1b
- Ground state of a chain of 5 particles (example 2 problem 1)
- Ground state of 5 particles with all possible bonds (exapmple2 problem 2)
- Ground state of 5 particles interacting via repulsive pair potential in harmonic bowl (example2 problem 3)
You can turn this homework in by sending me an e-mail with directions to your files.
Next regular class meeting: Wednesday, Feb 1 at 8 am. Topic: crystal structure of metal
Tuesday, January 17, 2006: Check out the links. Syllabus and References are posted.
Page last modified: 4/28/2006 3:51 PM
Maintained by Sylke
Boyd, sboyd@umn.edu
University of Minnesota-Morris, Division of Science and
Mathematics