From GOSTOWSKIR@APSU01.APSU.EDU Sun Feb 9 12:22:09 1997 Received: from apsu01.apsu.edu for GOSTOWSKIR@APSU01.APSU.EDU by www.ccl.net (8.8.3/950822.1) id MAA01855; Sun, 9 Feb 1997 12:04:39 -0500 (EST) From: Received: from APSU01.APSU.EDU by APSU01.APSU.EDU (PMDF V5.0-4 #7156) id <01IF7K47KP2O005VNX@APSU01.APSU.EDU> for chemistry@www.ccl.net; Sun, 09 Feb 1997 11:02:40 -0600 (CST) Date: Sun, 09 Feb 1997 11:02:40 -0600 (CST) Subject: symmetry keywork in MOPAC To: chemistry@www.ccl.net Message-id: <01IF7K47KWMA005VNX@APSU01.APSU.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I would like to apply the SYMMETRY keyword in MOPAC. This is to model some covalently bonded organic dimers. Each monomer should be a reflection of the other monomer. In addition the monomers may have some symmetry themselves. My main problem is the way MOPAC defines bonds is by the atom number and the NA number. It appears to me as if some bonds are not defined in this system and therefore cannot be included in the symmetry operatation. I may be missing something here so please be patient and point it out. Your response is appreciated, Rudy Gostowski From tank@chem.nul.ls Sun Feb 9 14:22:00 1997 Received: from kudu.ru.ac.za for tank@chem.nul.ls by www.ccl.net (8.8.3/950822.1) id NAA02659; Sun, 9 Feb 1997 13:46:02 -0500 (EST) Received: from uucp by kudu.ru.ac.za with local (Exim 1.58 #1) id 0vteEn-0006Q1-00; Sun, 9 Feb 1997 20:44:29 +0200 Received: from chem by thebe.nul.ls with uucp (Smail3.1.28.1 #52) id m0vtbqa-0005LnC; Sun, 9 Feb 97 08:11 PST Message-Id: Received: from chem by chem.nul.ls (UUPC/extended 1.12b) with UUCP; Sun, 09 Feb 1997 07:35:18 GMT From: To: chemistry@www.ccl.net Date: Sun, 9 Feb 1997 07:35:17 Subject: reconnection; Priority: normal X-mailer: PMail v3.0 (R1) hi; I would like to be reconnected to the ccl list again, having changed my email address. Thanks Dr T.M. Tshehla -- tshehla From ahocquet@tamarugo.cec.uchile.cl Sun Feb 9 14:49:23 1997 Received: from joliot.net.espci.fr for ahocquet@tamarugo.cec.uchile.cl by www.ccl.net (8.8.3/950822.1) id NAA02664; Sun, 9 Feb 1997 13:46:14 -0500 (EST) Received: from [193.54.83.169] (lca9.lca.espci.fr [193.54.83.169]) by joliot.net.espci.fr (8.7.6/8.7.3) with SMTP id TAA11949 for ; Sun, 9 Feb 1997 19:46:13 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Date: Sun, 9 Feb 1997 20:00:45 -0500 To: chemistry@www.ccl.net From: ahocquet@tamarugo.cec.uchile.cl (Alexandre Hocquet) Subject: MMOK ? Dear CCLers, As i am getting interested in ureas, i am more and more encountering the keyword MMOK in my literature searching. I understood that this is a MOPAC keyword (is it really ?) , that it is concerned with an amide structural correction for semiempirical methods, I dont know MOPAC, and the description of a similar keyword in the SPARTAN software (a molecular mechanics correction) is rather....rather spartan. Does someone know a reference (possibly other than the MOPAC manual) that describes the functionality of that strange keyword ? On what (published) structural results was it founded ? I will of course summarize the answers... Thanks in advance Alexandre Hocquet