From gavin@vangogh.chem.uab.edu Thu Mar 23 11:02:16 1995 Received: from vangogh.chem.uab.edu for gavin@vangogh.chem.uab.edu by www.ccl.net (8.6.10/930601.1506) id LAA22593; Thu, 23 Mar 1995 11:02:14 -0500 From: Received: by vangogh.chem.uab.edu (AIX 3.2/UCB 5.64/4.03) id AA16378; Thu, 23 Mar 1995 09:56:17 -0600 Date: Thu, 23 Mar 1995 09:56:17 -0600 Message-Id: <9503231556.AA16378@vangogh.chem.uab.edu> To: CHEMISTRY@ccl.net Subject: bond order analysis Dear Netters, What commerical programs can do the ab initio calculations of the bond order ? ANY INFO will be appreciated ! Gavin gavin@vangogh.chem.uab.edu From CECHEW@WSUHUB.UC.TWSU.EDU Sun Mar 26 03:23:41 1995 Received: from WSUHUB.UC.TWSU.EDU for CECHEW@WSUHUB.UC.TWSU.EDU by www.ccl.net (8.6.10/930601.1506) id DAA06695; Sun, 26 Mar 1995 03:20:48 -0500 From: Received: from WSUHUB.UC.TWSU.EDU by WSUHUB.UC.TWSU.EDU (PMDF V4.3-9 #10164) id <01HOKPCM2QMO8WWZBC@WSUHUB.UC.TWSU.EDU>; Sun, 26 Mar 1995 02:21:53 -0600 (CST) Date: Sun, 26 Mar 1995 02:21:53 -0600 (CST) Subject: Need info about Chemical Engineering To: chemistry@ccl.net, chemistry-request@oscsunb.ccl.net Message-id: <01HOKPCM5YDE8WWZBC@WSUHUB.UC.TWSU.EDU> X-VMS-To: IN%"chemistry@ccl.net",IN%"chemistry-request@oscsunb.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT 1)name : Chia Ee Chew 2)affilation & e-mail address : Wichita State University, Kansas cechew@wsuhub.uc.twsu.edu or chew.ce@ie.twsu.edu I'm majoring in Chemistry (BS) . I'll be graduating by Summer 1996. I'm interested in Chemical Engineering but my university doesn't offer this program. There're only 4 engineering programs in WSU, they are Mechanical, Electrical, Industrial, & Aerospace engineering. I'm planing to get another undergraduate degree in chemical engineering after getting my BS in Chemistry. I need some information regarding the courses required in getting a BS Chemical engineering. So far, I knew that Enginering Thermodynamics & Fluid Mechanics which are in ME dept. here are equivalent to Chem. Engineering classes in other colleges. I just need a list of CE classes that's required for me. Thanks in advance. C.E Chew From sak@ppp.bekkoame.or.jp Sun Mar 26 08:38:43 1995 Received: from bekkoame.bekkoame.or.jp for sak@ppp.bekkoame.or.jp by www.ccl.net (8.6.10/930601.1506) id IAA07948; Sun, 26 Mar 1995 08:29:13 -0500 Received: from [202.251.251.3] (ppp3_003.bekkoame.or.jp [202.251.251.3]) by bekkoame.bekkoame.or.jp (8.6.10+2.4W/3.3W7) with SMTP id WAA21128 for ; Sun, 26 Mar 1995 22:29:09 +0900 Message-Id: <199503261329.WAA21128@bekkoame.bekkoame.or.jp> Date: Sun, 26 Mar 1995 22:30:09 +0900 To: chemistry@ccl.net From: sak@ppp.bekkoame.or.jp (satoshi sakurai) X-Sender: sak@ppp.bekkoame.or.jp (Unverified) Subject: Registration X-Mailer: Eudora-J(1.3.3J7) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp Dear Sirs: I would like to join to the Computational Chemistry List. Sincerely yours, Satoshi Sakurai From thuber@Physik.TU-Muenchen.DE Sun Mar 26 13:23:47 1995 Received: from srv.cip.physik.tu-muenchen.de for thuber@Physik.TU-Muenchen.DE by www.ccl.net (8.6.10/930601.1506) id NAA09451; Sun, 26 Mar 1995 13:12:16 -0500 Received: from speedy.cip.physik.tu-muenchen.de by srv.cip.physik.tu-muenchen.de with SMTP id AA27364 for (5.67a/IDA-1.5/bs04); Sun, 26 Mar 1995 20:12:08 +0200 Received: by speedy.cip.physik.tu-muenchen.de (4.1/SMI-4.1) id AA18970; Sun, 26 Mar 95 20:12:08 +0200 Date: Sun, 26 Mar 95 20:12:08 +0200 From: Thomas.Huber@Physik.TU-Muenchen.DE Message-Id: <9503261812.AA18970@speedy.cip.physik.tu-muenchen.de> To: chemistry@ccl.net Subject: van der Waals parms for Chlorine Ions Hi! Does anybody know the van der Waals parameters for Chlorine Ions? I want to perform a simulation of a tip3p-solvated charged peptide with Cl- counterions using the Cornell et.al. parm94 force field with amber4.1. Thanks, Thomas Thomas Huber Institut fuer Physikalische Biochemie der Universitaet Muenchen Schillerstrasse 44 80336 Muenchen tel: 089/5996-480 email: thuber@physik.tu-muenchen.de From davej@scripps.edu Sun Mar 26 14:53:48 1995 Received: from scripps.edu for davej@scripps.edu by www.ccl.net (8.6.10/930601.1506) id OAA10410; Sun, 26 Mar 1995 14:40:04 -0500 Received: from polio.scripps.edu by scripps.edu (5.61/1.34) id AA19276; Sun, 26 Mar 95 11:40:00 -0800 Received: by polio.Scripps.EDU (4.1/SMI-4.1/TSRI1.0) id AA10044; Sun, 26 Mar 95 11:39:59 PST Date: Sun, 26 Mar 95 11:39:59 PST From: davej@scripps.edu (David Jewell) Message-Id: <9503261939.AA10044@polio.Scripps.EDU> To: chemistry@ccl.net Subject: Chemical Diversity Hello Computational and Synthetic Chemists, Does anyone have any knowledge of either a review or article which addresses the chemical diversity of NATURAL PRODUCTS (low Mol weight)? In particular, I am interested in reports on computational analysis of conformation and physico-chemical parameters. I would prefer a discussion of chemical and physical parameters, calculated and/or experimentally determined. David Jewell From grfamini@cbdcom.apgea.army.mil Sun Mar 26 15:53:51 1995 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.10/930601.1506) id PAA11063; Sun, 26 Mar 1995 15:44:44 -0500 Date: Sun, 26 Mar 95 15:39:23 EST From: George R Famini To: chemistry@ccl.net Subject: QSAR Symposium at the Chicago ACS Meeting Message-ID: <9503261539.aa17885@cbdcom.apgea.army.mil> Abstracts for the QSAR Symposium at the Chicago ACS meeting are due to me by the middle of April. However, in order to make my life a little easier, I would appreciate everyone who is planning to submit an abstract to do so early. I have blue abstract forms, and you need only send me the original (I'll make copies). I cannot guarantee oral presentations for all submitters, but I can guarantee either an oral or poster presentation. At present I see no problem accepting all oral presentations, but it will be on a first come, first serve basis. Another reason to get your abstracts in early. George Famini COMP Division Program Chair From YQIN@aardvark.ucs.uoknor.edu Sun Mar 26 23:23:58 1995 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.10/930601.1506) id XAA14492; Sun, 26 Mar 1995 23:21:18 -0500 From: Received: from aardvark.ucs.uoknor.edu by aardvark.ucs.uoknor.edu (PMDF V4.3-13 #7521) id <01HOLW4509O0008EOU@aardvark.ucs.uoknor.edu>; Sun, 26 Mar 1995 22:22:57 -0600 (CST) Date: Sun, 26 Mar 1995 22:22:57 -0600 (CST) Subject: looking for Bader analysis code? To: chemistry@ccl.net Message-id: <01HOLW451VJM008EOU@aardvark.ucs.uoknor.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters: We are looking for code to calculate Bader population analysis. The ideal code would be able to read g92' output or check point file. But any Bader population analysis program will be help. Any pointers and suggestions will be appreciated. Thank you all in advance. Sincerely yue qin yqin@aardvark.ucs.uoknor.edu