Computational Chemistry Workshop
For current training offerings and registration information please visit https://armstrong.osc.edu/events/upcoming.php
Description This workshop will begin with a brief introduction to the
computational resources and environments at OSC. The next topic
will be an overview of molecular modeling in which the computational
chemistry spectrum from
ab initio paradigms to density functional theories to semiempirical
methods to empirical approaches such as
molecular mechanics will be described.
The examination of the popular software package Gaussian, via a
combination of lectures and hands-on lab sessions, will likely begin in
the morning and consume most of the first day. Other software packages,
such as AMBER, COLUMBUS, MacroModel, NWChem, and TURBOMOLE will be
reviewed on the
second day based on the preferences of the attendees.
Topics covered for each package include:
- Modeling capabilities and limitations
- Input specification
- Batch execution
- Optimal use on the OSC machines
Visualization tools and various computational chemistry World Wide Web
resources also will be presented.
The lab sessions will provide opportunities to discuss specific
computational chemistry problems that the participant may want to model
with these or other similar software packages.
Prerequisites
Familiarity with undergraduate physical chemistry
Target Audience
Those interested in computational chemistry software at OSC
Method of Delivery
Lecture and hands-on exercies
The example inputs and outputs are always available from OSC machines in
/home/srb/workshops/compchem
Handouts
(NOTE: The example input and batch script files given in the notes are also available on the HPC systems in /home/srb/workshops/compchem)
17 & 18 January 2010 (PDF), by Scott Brozell
|
