by: Arturo Falck
ESM - 1996
I work at the Atomistic Simulation Laboratory of Va Tech, a center dedicated to the study of fracture and other phenomena on crystals through computer simulations of atomic movements.
The programs used by our lab require some information on the material to be simulated, including it's crystal structure, orientation, materials used, number of atoms, compliances, etc. The program outputs a file with information about the location of the attoms in the form of a text file with a set of cartesian coordinates.
In order to make sense out of the data presented by our program, we need to view the results in one of several ploting programs. We have been using a 2D aproach to this observation and my thesis involves observing the results of our simulations in 3D.
I propose to produce a front end program to interact with out simulation routines using either Forms or Java. I also propose using the same platforms to provide a visualization tool for the data produced by these simulations in 3D... I suspect that I will use either Rasmol or Specter for the visualization.
The goal for my class project is to produce a system of web-pages and scripts to allow a user to run our simulations remotely and be able to visualize them remotely as well.
I have already constructed a basic setup for the front end Web-Page. It can be found at the Atomistic Simulations Homepage
Instructions on viewing this example:
1.-select 6. Simulations from the menu located on the lower right hand frame of the screen. This should change the display of the main frame to that of a form (same type used in any web-page equipped with forms).
2.-try following the link at "Bravis Lattice" for an example of how help will be provided on the front end page.
3.-Try the different options but please, don't be disapointed if submitting the form doesn't produce results... I am still researching how to interact with my scripts.