Very briefly, the Gamess files contain everything in sectors such as $SOMETHING ...stuff... $END For grabbing the structure only the $CONTROL COORD=ZMT | CART | ZMTMPC UNIT =(if not the default A) $END files are interesting for Jmol, I think. There are a lot of other combinations etc., but they are too specific or complicated to deal with. The actual coordinates are then in the $DATA......$END sector in the format specified by the $CONTROL sector.
To have the full description of the input visit http://www.msg.ameslab.gov/GAMESS/GAMESS.html and get the *input description* from the Gamess documentation Hope this helps Tamas Dr. Tamas E. Gunda Dept. of Pharmaceutical Chemistry University of Debrecen POBox 36 H-4010 Debrecen, Hungary tgunda ("AT") puma.unideb.hu ----- Original Message ----- From: "Miguel" <[EMAIL PROTECTED]> To: <[EMAIL PROTECTED]>; <[EMAIL PROTECTED]> Cc: <[EMAIL PROTECTED]> Sent: Wednesday, February 09, 2005 1:46 AM Subject: Gamess reader I don't remember who worked on the Gamess Reader ... may have been me. It currently is looking for the text 'GAMESS' to identify a gamess file. Tamas submitted a file that has the following header $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=-2 MULT=1 NPRINT=-2 MAXIT=200 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $STATPT NSTEP=100 $END $SYSTEM MWORDS=10 TIMLIM=10000 $END $DATA Dimero. Cn 1 GA S 1 2.1425594 S 1 2.2583216 2 115.5332525 S 1 2.2577724 2 105.5917212 3 116.7657288 0 [snip] Q: How can we determine that is a gamess file? Tamas, What is the stuff at the beginning of the file ... looks like Job Control parameters. Miguel ------------------------------------------------------- SF email is sponsored by - The IT Product Guide Read honest & candid reviews on hundreds of IT Products from real users. Discover which products truly live up to the hype. Start reading now. http://ads.osdn.com/?ad_id=6595&alloc_id=14396&op=click _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
