From chemistry-request@ccl.net Fri Jan 24 03:44:05 1992 Date: Fri, 24 Jan 92 09:28:32 +0100 From: bayard@chitheo1.univ-lyon1.fr (BAYARD Francois URA805 LYON 72 44 82 79) Subject: Craig Moore To: chemistry@ccl.net Status: R from Claude Decoret ----- Does anybody know where is Craig Moore and his e-mail address He worked to Jaffe's Lab, the last contacts we had he was at the Dept. of Chemistry - Knoxville - Kentucky please answer to decoret@chitheo1.univ-lyon1.f ------ Claude DECORET | e-mail decoret@chitheo1.univ-lyon1.fr UNIVERSITE CLAUDE BERNARD LYON 1 | tel (+33) 72 44 82 79 43 Bd du 11 Novembre 1918 | fax (+33) 72 44 08 03 F-69622 VILLEURBANNE - FRANCE | -------------------------------------------------------------------------- From chemistry-request@ccl.net Fri Jan 24 09:49:20 1992 Date: Fri, 24 Jan 92 14:54:02 GMT From: De windt Subject: geometry optimization problems with the GAUSSIAN 90 To: CHEMISTRY@ccl.net Status: R I am a "gaussian 90" user, and I have encountered several problems when trying to run geometry optimizations on molecular structures involving transition metals with other lighter atoms. These difficul- ties remained even after beginning with a numerical computation of second derivatives in place of the classical unit hessian. Typically the optimization goes pretty well at the beginning, until a fatal point where the displacements are zero and remain so, though forces are far from being negligible (around a factor of 10 above the threshold ) restarting the whole thing at the stopping point often provides with a new "promenade" on the potential surface, and the same disappointing result at the end, sometimes at a different point. ...Mayday... Thank you very much in advance, and happy new year... address: KRYS at FRSAC11.BITNET From chemistry-request@ccl.net Fri Jan 24 10:40:57 1992 Date: Fri, 24 Jan 92 10:02:25 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: geometry optimization problems with the GAUSSIAN 90 To: chemistry@ccl.net Status: R I am a "gaussian 90" user, and I have encountered several problems when trying to run geometry optimizations on molecular structures involving transition metals with other lighter atoms. These difficul- ties remained even after beginning with a numerical computation of second derivatives in place of the classical unit hessian. Typically the optimization goes pretty well at the beginning, until a fatal point where the displacements are zero and remain so, though forces are far from being negligible (around a factor of 10 above the threshold ) restarting the whole thing at the stopping point often provides with a new "promenade" on the potential surface, and the same disappointing result at the end, sometimes at a different point. ...Mayday... Thank you very much in advance, and happy new year... address: KRYS at FRSAC11.BITNET This sounds like it may a problem in early revisions of Gaussian 90, which has since been fixed. In any case, problems like this should be reported to Gaussian, Inc. We'll be happy to provide at least a response to the problem. It isn't possible to say anything specific without the details contained in the output file, so send the above description of the problem, including the input and output files, to moses@gaussian.com. This is the standard email address for Gaussian problem reports. Michael Frisch Gaussian, Inc. ------- From chemistry-request@ccl.net Fri Jan 24 20:28:12 1992 Date: Fri, 24 Jan 92 12:30 PDT From: Subject: SHELXTL Plus sysem file conversion To: chemistry@ccl.net Status: R I have an orthogonal coordinate file from the SHELXTL Plus system of programs for a compound I've been working on but need the file in PDB, CHARMm, or BIOSYM .CAR format for visualization. Does anyone out there know of a program that does this conversion or conversion to other formats? Andrew A. Mundt WSU Dept. of Biochemistry f0418950@jaguar.cs.wsu.edu From chemistry-request@ccl.net Fri Jan 24 21:42:24 1992 Date: Fri, 24 Jan 92 14:29:51 PST From: billa@msi.com (Bill Alexander) To: chemistry@ccl.net Subject: Chemistry Modeling Software position available Status: R Molecular Simulations is interviewing for the following position at its Sunnyvale, CA office. CHEMICAL MODELING AND VISUALIZATION SOFWARE DEVELOPER Will develop software to manipulate, display, and perform calculations on molecules. This position requires a BS, 3 years Unix workstation software development experience, one year C++ experience, and at least one of the following: 1 year chemistry modeling software development experience, or 1 year 3-D graphics development experience (Dore experience prefered), or 1 year X-windows based GUI development experience (InterViews prefered). Please send resumes to the following address: Molecular Simulations 796 N. Pastoria Ave. Sunnyvale, CA 94086 Attn: Bill Alexander FAX: (408)732-0831 Email: resumes@msi.com