Op donderdag 20 februari 2003 00:05, schreef Daniel Brown: > I'm doing some research for Prof Mike Robb at Kings College, one of the > Guys who wrote Guassian. I have tried to write a Java program that shows > the molecule and the 3N - 6 normal modes of displacement (well actually I�m > looking at 3N-8 cause I'm dealing with B-O violation regions). > My program was going to take a text file with the nuclear geometry and a > text file with the Cartesian displacements that are our modes. Then it was > going to display the molecule with the arows, in 3-D.
Yes, see the screenshot: http://jmol.sourceforge.net/images/screenshot3.jpg > Have you already done this? Well, that depends a bit. I myself have not written the Gaussian file IO classes, but as extracted from the Gaussian98 reader: /** * A reader for Gaussian98 output. * Gaussian 98 is a quantum chemistry program * by Gaussian, Inc. (http://www.gaussian.com/). * * <p> Molecular coordinates, energies, and normal coordinates of * vibrations are read. Each set of coordinates is added to the * ChemFile in the order they are found. Energies and vibrations * are associated with the previously read set of coordinates. * * <p> This reader was developed from a small set of * example output files, and therefore, is not guaranteed to * properly read all Gaussian98 output. If you have problems, * please contact the author of this code, not the developers * of Gaussian98. In general, if the Gaussian output you get is not supported, we should add that... Mostly, this would mean that you need to send us a example file which we need clearance that we may distribute the file... Based on this file, a new file filter can be written or one of the current filters extended... > Will it run in the Java2 runtime environment? Yes, without any problems. > Does it read Gaussian check point files? Not completely sure about that.. Jmol supports several Gaussian files of several versions, but I do not know wether this includes check point files. I hope this gives you some ideas on where Jmol is at, and how you could use it in your research. Please stay in touch. kind regards, Egon Willighagen ------------------------------------------------------- This SF.net email is sponsored by: SlickEdit Inc. Develop an edge. The most comprehensive and flexible code editor you can use. Code faster. C/C++, C#, Java, HTML, XML, many more. FREE 30-Day Trial. www.slickedit.com/sourceforge _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
