The Gustavus Chemistry Department's Computational Server
Sat Nov 21 00:42:47 CST 2009
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Bert and Ernie
The Gustavus Chemistry Department's Computational Server Sat Nov 21 00:42:47 CST 2009 |
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Computational Tools | |
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WebMO Provides a graphical web interface to submit jobs using Gaussian and Gamess, and interprets the results from those calculations.
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Open WebMO |
| Resonance Raman Spectral Simulator Takes the Gaussian log files from 3 separate calculations, and uses the excited state gradients to generate a simulated resonance raman spectrum.
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Open the RR Spectral Simulator |
| WebAMBER WebAMBER is the original AMBER web interface, written by Brent Magnusson, Eddie Gorr, and Jonathan Smith. It is used to control AMBER 9 jobs from the web.
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Open WebAMBER |
| pKa Calculator The pKa Calculator can be used as a crude approach to estimating the pKa of a compound. It utilizes the "Gustavus Method 1", which was developed by Mike Kamrath '07 and Jonathan Smith.
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Open pKa Calculator |
Last updated on April 22 2009.