From qibvigap@lgdx02.lg.ehu.es Sat Oct 5 05:57:07 1996 Received: from lgsx01.lg.ehu.es for qibvigap@lgdx02.lg.ehu.es by www.ccl.net (8.7.5/950822.1) id FAA19868; Sat, 5 Oct 1996 05:06:16 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA16820; Sat, 5 Oct 96 11:05:40 +0100 Received: from lcmx94.lc.ehu.es by lgdx02.lg.ehu.es (5.65/4.7) id AA20889; Sat, 5 Oct 1996 11:13:49 +0100 X-Sender: qibvigap@lgdx02.lg.ehu.es (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 5 Oct 1996 11:11:52 +0000 To: chemistry@www.ccl.net From: qibvigap@lgdx02.lg.ehu.es (Pablo Vitoria) Subject: Error message in AIM calculation in G94 Dear colleagues, While doing an AIM (Atoms in Molecules) calculation for pyridazinium cAtion with the program G94, the following error message appeared when the program was trying to locate the 6-membered ring critical point: >>> Irreparable ring damage: the gap cannot be bridged >>> Error termination via Lnk1e in /usr/local/g94/l609.exe. The funny thing is that in a identical calculation with pyrazinium there was no problem at all in locating the ring point. Any suggestions about which the cause of this error may be? Thank you very much for your help Pablo Vitoria -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 ---------------------------------------------------------------------------- ---- From ccl@www.ccl.net Sat Oct 5 16:57:13 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id QAA21449; Sat, 5 Oct 1996 16:43:43 -0400 (EDT) Received: from mtigwc01.worldnet.att.net for JeffAyres@postoffice.worldnet.att.net by bedrock.ccl.net (8.7.6/950822.1) id QAA22527; Sat, 5 Oct 1996 16:43:43 -0400 (EDT) Received: from LOCALNAME ([207.147.237.226]) by mtigwc01.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA8693 for ; Sat, 5 Oct 1996 20:43:12 +0000 X-Sender: JeffAyres@postoffice.worldnet.att.net (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Jeffrey J Ayres Subject: Re:PDB format Date: Sat, 5 Oct 1996 20:43:12 +0000 Message-ID: <19961005204310.AAA8693@LOCALNAME> Attn: M. Dooley, In response to your question dated Sept. 2, 1996. CAVEAT, or Verification/Validation/Value Control Authority is used to indicate entries known to be incorrect. The information is added by the PDB. For help with the exact format of a NMR pdb file, format descriptions should be available at the pdb internet site. Previous experience was successful in locating the exact format requirements of x-ray crystal pdb file format. Sorry can't be of more help. Jeff Ayres