Talk:Fundamentals of computational chemistry

Fundamentals of computational chemistry
There is a computational chemistry book on wikibooks. Could it could better be imported here? (The preceding unsigned comment was added by MartinY (talk • contribs) .)


 * Really? Where is the link to it? --HappyCamper 15:04, 26 August 2006 (UTC)


 * Computational_chemistry, but it's a wikibook, not a course. --Rayc 17:44, 26 August 2006 (UTC)


 * Impressive! From my perspective, this is really, really great. What sort of ideas do you have for development over here? --HappyCamper 17:48, 26 August 2006 (UTC)


 * I am initially disposing of all my redundant teaching material. I do not teach this stuff any more but if it is going to be used and augmented by other people I could improve it and add more practical problems. Practical problems which can be done in any environment, where people have different computer programs, are possible but need a bit of thought. MartinY 14:37, 31 August 2006 (UTC)

Teaching by doing
A fundamental feature of good teaching is that the student should be able to do things. In science that means doing experiments. In computational chemistry it means doing calculations on a computer. I have been writing CGI scripts now for 10 years or more that allow an interface from a web page, via forms, to computational chemistry codes ranging from simple Huckel theory to ab initio calculations using Gaussian or Gamess (I realise that these are not open source, but PSI3 is and it would be easy enough to alter the Gaussian scripts to run that code.). How could we do this on a wiki? It seems we can only put up text and images. Of course adding Jmol to the wiki experience will be one step forward. See this link. Currently we just need to get the Jmol extension to be more secure. For calculations however, we need direct access to a server that can run the code. Any suggestions. It would also be nice to have CGI scripts that allow simple tests and responses via a forms interface and I have some of those. In fact we have a major project that was used to teach an internet Masters degree course in computational chemistry. This course is no longer offered, but I am discussing with my colleagues the possability of moving it on mass to Wikiversity. I would not want to lose the key inovation of that project which is to go beyond just text and add interactive use of computational chemistry codes. --Bduke 00:43, 21 October 2006 (UTC)


 * My suggestion is work with the other science, computing, information technology and engineering areas to establish a Wikiversity Distributed Virtual Supercomputer.  Such a grid like beast should be developed to support large and small projects on some appropriate job scheduling algorythms.  Much potential research areas of interest to computer scientists, engineers and sociologists or business pychologists in running our own resources efficiently to keep most people somewhat satisfied.  Mirwin 17:41, 5 November 2006 (UTC)

I am now beginning to make a start on the project as outlined above, using the main page of this talk page as the portal. The basis for all this is the Australian Computational Chemistry via the Internet Project (ACCVIP), which for a few years supported a internet based Master of Science in Computational Chemistry. The ACCVIP team have now agreed to make these material available under an open source license. Initially I plan to add to wikiversity five of the basic six modules that we developed. The first module we used, the "Scope of Computational Chemistry" is badly dated and needs a different approach here in any event. The 5 modules are:


 * 1) Introduction to molecular modeling.
 * 2) Introduction to approximate quantum chemistry.
 * 3) Basic qualitative structure activity relationships.
 * 4) Introduction to ab initio quantum chemistry.
 * 5) Introduction to molecular mechanics and dynamics.

Doing this is going to take much time and there are a number of problems to overcome. HTML text has to be wikified, equations as images have to be put into maths tags, the quiz extension has to be learned and applied, and access to the sandbox server has to be obtained to allow students to run simple codes as they progress through the materials. For many reasons, I have decided to concentrate on the second module, which will deal with the approximate methods such as Hückel theory, extended Hückel theory, and the semiempirical methods available in the MOPAC program.

As this module develops I hope we can develop a learning community for students who wish to learn this material. At the same time I hope that materials from other editors can be added to improve and extend the original materials. --Bduke 05:21, 31 January 2008 (UTC)