>> I'm interested in using the output of a gamess frequency job to >> animate vibrational modes. I'm using gamess (Sep 6, 2001, R5.x) and I >> got a .dat file as well as output to the screen. When I try and load the >> .dat file into Jmol (v10) I get an unrecognized file format error. > > Jmol v10 does not yet support gamess format. > > -- 2 minutes later -- > > I just took a look at the v9 gamess reader. The format looks quite simple. > I suspect that Egon or I can get to it within a week.
Rajarshi, I just checked in the code to support gamess output. It does not do anything with charges ... it only supports atom positions and force vectors. Warning! It has only been tested on the water.out file that you sent me. Please let me know if people encounter problems with other output files, or with output from other versions of gamess. Separately, the HOH file that you sent me has something that seems strange to me. The force vectors for the 2nd, 3rd and 4th frequencies move all of atoms with the same vector. Doesn't seem right to me ... but fortunately it is not a Jmol issue. Miguel ------------------------------------------------------- This SF.Net email is sponsored by BEA Weblogic Workshop FREE Java Enterprise J2EE developer tools! Get your free copy of BEA WebLogic Workshop 8.1 today. http://ads.osdn.com/?ad_id=5047&alloc_id=10808&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
