From mbskowro@cyf-kr.edu.pl Sat Nov 23 05:48:43 1996 Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.8.3/950822.1) id FAA29518; Sat, 23 Nov 1996 05:11:38 -0500 (EST) Received: from kinga.cyf-kr.edu.pl (5677@kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.3/8.8.3) with ESMTP id LAA17434 for ; Sat, 23 Nov 1996 11:11:31 +0100 (MET) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.8.3/8.8.3) id LAA06158 for chemistry@www.ccl.net; Sat, 23 Nov 1996 11:11:30 +0100 (MET) From: Marek Skowronek Message-Id: <199611231011.LAA06158@kinga.cyf-kr.edu.pl> Subject: Midas,Explorer To: chemistry@www.ccl.net Date: Sat, 23 Nov 1996 11:11:30 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Netters, I would like to ask you some questions connected with Midas and Explorer programs. 1 Are these programs freeware? If yes, how to download them? 2. Are there any freeware programs to visualize gaussian data (orbitals, electrostatic field and etc? I should be very grateful for any information. Thank you in advance Marek Skowronek From shenkin@still3.chem.columbia.edu Sat Nov 23 14:48:46 1996 Received: from mailhub2.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id OAA01321; Sat, 23 Nov 1996 14:42:12 -0500 (EST) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailhub2.cc.columbia.edu (8.8.3/8.8.3) with SMTP id OAA24587; Sat, 23 Nov 1996 14:41:25 -0500 (EST) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id OAA23289; Sat, 23 Nov 1996 14:41:23 -0500 From: "Peter Shenkin" Message-Id: <9611231441.ZM23287@still3.chem.columbia.edu> Date: Sat, 23 Nov 1996 14:41:23 -0500 In-Reply-To: "Robert Fraczkiewicz" "CCL:Compiling F77 on SGI and Re: CCL:RPAC 11.0" (Nov 20, 11:29am) References: <009ABA49.A649E095.75@chclu.chemie.uni-konstanz.de> <9611201129.ZM1481@pauli.utmb.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "Robert Fraczkiewicz" , JOCHEN BUEHLER , chemistry@www.ccl.net Subject: Re: CCL:Compiling F77 on SGI and Re: CCL:RPAC 11.0 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii In my opinion, CCL is not an appropriate forum for repeated interactive discussions of what may or may not be a bug in a particular compiler. Certainly Robert could continue his conversation offline with Omar Stradella from SGI, who replied concerning some of the earlier problems reported. Following resolution, it would be highly appropriate to post a summary to CCL. The SGI newsgroups, on the other hand, might be an appropriate forum for public discussion. In any event, the problems now reported could easily be a consequence of the code not being 64-bit clean in some subtle way, though of course a compiler bug cannot be ruled out without considerably more detail -- which I hope CCL will not be subjected to. -P. -- ****** Multicultural Holiday Song: "I'm Dreaming of a White Kwanzaa" ***** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** MacroModel WWW page: http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html From abby@mercury.aichem.arizona.edu Sat Nov 23 19:48:51 1996 Received: from mercury.aichem.arizona.edu for abby@mercury.aichem.arizona.edu by www.ccl.net (8.8.3/950822.1) id TAA01941; Sat, 23 Nov 1996 19:01:17 -0500 (EST) Received: by mercury.aichem.arizona.edu (5.65/DEC-Ultrix/4.3) id AA19409; Sat, 23 Nov 1996 16:41:56 -0700 Date: Sat, 23 Nov 1996 16:41:56 -0700 (MST) From: Abby Parrill To: CHEMISTRY@www.ccl.net Subject: phosphates Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCL-ers, A colleague has asked me about the best way to model very large polyphosphates. I believe that most MM forcefields are lacking parameters for such structures so I suggested developing parameters from QM methods. Before I get involved in giving further advice, I'd like to know if anyone is in the process of performing either QM calculations or MM parameterizations of phosphates (simple phosphates or phosphate esters). I will be conducting literature searches so works-in-progress are of greatest interest. Please respond to me and I will summarize - thanks in advance. __________________________________________________________ Abby Parrill, Ph.D. Chemistry Department Michigan State University East Lansing, MI 48824-1322 parrill@argus.cem.msu.edu __________________________________________________________