From b_duke@lacebark.ntu.edu.au Sat Apr 6 02:44:51 1996 Received: from lacebark.ntu.edu.au for b_duke@lacebark.ntu.edu.au by www.ccl.net (8.7.1/950822.1) id BAA03414; Sat, 6 Apr 1996 01:46:49 -0500 (EST) From: Received: by lacebark.ntu.edu.au (AIX 3.2/UCB 5.64/4.03) id AA08157; Sun, 7 Apr 1996 15:55:05 +1100 Message-Id: <9604070455.AA08157@lacebark.ntu.edu.au> Subject: XMOL animations from G94 output To: CHEMISTRY@www.ccl.net (chemistry) Date: Sun, 7 Apr 1996 15:55:04 +1000 (EETDT) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi everyone and Happy Easter. I am trying to sort out the problem of displaying animations of frequency calculations obtained from Gaussian 94 using XMOL. I would like to share my thoughts and seek assistance. I have a number of points:- xvibs obtainable from CCL does an excellent job with G92, but I think it reads the first of the two ways G92 outputs frequencies. G94 only outputs the 2nd, so I think xvibs does not work with G94. I am right? I also obtained, some time ago before I purchased G94, g94toxyz. This appears to just read the Z-matrix so it could perhaps animate an optimisation, but not a frequency. Again, am I correct? Also, I do not know where I got g94toxyz from. Who do I give credit for this code to? Is there any documentation? I only have the c code. I tried g92vib which needs nawk. I do not have nawk and I got odd results with awk and gawk. Does this work with G94? I was able to animate the optimisation from G92 with xmol, but I have yet to try this with G94. Does anyone have experience of that. This was using the G92 output directly with xmol. Cheers, Brian. -- Associate Professor Brian Salter-Duke (Brian Duke) School of Mathematical and Physical Sciences, Northern Territory University, Darwin, NT 0909, Australia. Phone 089-466702. Fax 089-410460 e-mail: b_duke@lacebark.ntu.edu.au WWW http://lacebark.ntu.edu.au/chemistry