From tamasgunda@tigris.klte.hu Wed Oct 18 05:41:56 1995 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id FAA14400; Wed, 18 Oct 1995 05:29:15 -0400 Message-Id: <199510180929.FAA14400@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Wed, 18 Oct 1995 09:17:39 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Wed, 18 Oct 1995 09:17:39 +1 Subject: Re:Dihedral using least squares Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Aidan Boyle wrote: > Does anyone have a program or routine to fit a best plane to a group of > atoms in order to calculate dihedral angles between two different > groups of atoms eg dihedral angle between the phenyls in diphenylamine. > > The program Mol2Mol can do exactly this: two planes must be selected by 3-3 atoms (e.g. two phenyl rings), and the program calculates the dihedral angle. Tamas --- MOL2MOL is an easy-to-use file conversion program for the chemist. Mol2Mol automatically converts many of the widely used file formats in chemistry. Running under Windows, currently over twenty different molecule file formats are supported. It has a number of other features too: * Graphical window to inspect the input molecule with standard manipulations (translation, rotation, stereo modes etc.) * Quick calculation of basic geometrical data (distances, angles, planes, pyramidality, proton-proton and proton-methyl centroid distances, distances from fitted planes) * Simple correction of atom or bond types * In the case of problems an ASCII editor for manual corrections of input or output file * Batch process for files of similar type * Text window to follow the interactively the conversion process. Cherwell Scientific Publ .Ltd The Magdalen Centre, Oxford Science Park, Oxford, OX4 4GA Tel: +44 (0)1865 784800 Fax: +44 (0)1865 784801 e-mail: info@cherwell.com mol2mol@cherwell.com or w3: http://www.cherwell.com/cherwell ---- ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From tore@physchem.kth.se Wed Oct 18 10:26:59 1995 Received: from link.physchem.kth.se for tore@physchem.kth.se by www.ccl.net (8.6.10/950822.1) id KAA19047; Wed, 18 Oct 1995 10:18:37 -0400 Received: by physchem.kth.se (MX V4.0-1 VAX) id 35; Wed, 18 Oct 1995 15:20:56 EDT Date: Wed, 18 Oct 1995 15:20:55 EDT From: Tore Brinck To: CHEMISTRY@www.ccl.net Message-ID: <009980F5.C86167E0.35@physchem.kth.se> Subject: Q: How to obtain GOLPE I would like information about how to obtain a copy of the GOLPE program for partial least square analysis with variable selection. Thanks in advance! Tore Brinck Physical Chemistry Royal Institute of Technology Stockholm tore@physchem.kth.se From bouyer@ext.jussieu.fr Wed Oct 18 10:42:03 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id KAA19293; Wed, 18 Oct 1995 10:29:23 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id PAA09876 for ; Wed, 18 Oct 1995 15:29:07 +0100 Received: from 134.157.11.13 by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 18 Oct 1995 15:29:00 +0100 Message-Id: <199510181429.PAA21780@idf.ext.jussieu.fr> Date: Wed, 18 Oct 95 15:57:32 0000 From: Frederic Bouyer Organization: LECA-CNRS-Lab. Electrochimie X-Mailer: Mozilla 1.12(Macintosh; I; 68K) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Software using Harris functional X-URL: http://home.mcom.com/home/welcome.html Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii I was wondering if anybody could indicate me some (commercial if any) academic software which use the Harris functional. I know that DGauss can do this. If there is an interest, replies will be summarized. Thank you very much in adavance for your help. Frederic Bouyer Lab. Electrochimie, Paris, France bouyer@ext.jussieu.fr From csilsn13@area.ba.cnr.it Wed Oct 18 13:12:01 1995 Received: from area.ba.cnr.it for csilsn13@area.ba.cnr.it by www.ccl.net (8.6.10/950822.1) id MAA23501; Wed, 18 Oct 1995 12:58:58 -0400 Received: by area.ba.cnr.it; (5.65/1.1.8.2/12Jul95-0724PM) id AA13994; Wed, 18 Oct 1995 17:57:55 +0100 From: Sergio Nuzzo Message-Id: <9510181657.AA13994@area.ba.cnr.it> Subject: Q: literature on molecular mechanics To: CHEMISTRY@www.ccl.net Date: Wed, 18 Oct 1995 17:57:55 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 256 since I cannot brows in the list archives (I have a modem hooked to my office phone) I'd like to ask if anybody can send me a list of good references on molecular mechanics (either books or reviews). thank you in advances sergio csilsn13@area.ba.cnr.it From owner-chemistry@ccl.net Wed Oct 18 13:42:01 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA24355; Wed, 18 Oct 1995 13:27:19 -0400 Received: from admaxp.unca.edu for JAMES@unca.edu by bedrock.ccl.net (8.6.10/950822.1) id NAA25664; Wed, 18 Oct 1995 13:27:16 -0400 Received: from cluster.unca.edu by cluster.unca.edu (PMDF V5.0-4 #5911) id <01HWL4XQR1008WWGHW@cluster.unca.edu> for chemistry@ccl.net; Wed, 18 Oct 1995 13:14:33 -0400 (EDT) Date: Wed, 18 Oct 1995 13:14:33 -0400 (EDT) From: "Charles G. James" Subject: Frugal Chemist's Software Symposium Second call for papers To: chemistry@ccl.net Message-id: <01HWL4XQTFSY8WWGHW@cluster.unca.edu> Organization: University of North Carolina at Asheville X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT A Frugal Chemist's Software Symposium will be held by the Computers in Chemistry (COMP) Division of the American Chemical Society at the Spring Meeting, New Orleans, March 24-29 1996. Frugal is defined as: avoiding unnecessary expenditure of money, thrifty, costing little, inexpensive. The symposium will focus on using different software to do research or teach chemistry on a budget. Presentations are invited about software or applications of existing software which have been used to accomplish a chemist's goals when money is limited. A title, and short abstract is needed by November 1st, 1995. Send abstracts and questions to: Dr. Charles G. James, Jr. Department of Chemistry, One University Ht. University of North Carolina at Asheville, Asheville, NC 28804 VOICE: (704)251-6443; FAX: (704)251-6041 EMAIL: james@unca.edu. From ubcg91v@mail.cryst.bbk.ac.uk Wed Oct 18 15:27:03 1995 Received: from iona.cryst.bbk.ac.uk for ubcg91v@mail.cryst.bbk.ac.uk by www.ccl.net (8.6.10/950822.1) id PAA27438; Wed, 18 Oct 1995 15:15:57 -0400 Received: by iona.cryst.bbk.ac.uk; (5.65/1.1.8.2/01Dec94-1258PM) id AA28865; Wed, 18 Oct 1995 20:20:28 +0100 Date: Wed, 18 Oct 1995 20:20:28 +0100 (BST) From: Alex May X-Sender: ubcg91v@iona.cryst.bbk.ac.uk To: chemistry@www.ccl.net Subject: Routine to derive combinations of r objects chosen from among n Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Thought that it was time that I moved from the shadows and actually asked a question. Here goes: I'm looking for an algorithm which derives combinations of r objects chosen from among n. For instance, with 3 objects A,B and C there are 3 combinations of pairs: AB,AC and BC. It seems to be a natural candidate for recursion a la factorial... I don't want to reinvent the wheel (who does? ;-)) so does anybody have any suggestions? Incidentally, I don't have access to all 7 volumes of Knuth's "The art of computer programming". Anyhow, I'll go back to being a lurker now... Thanks a lot. Alex Alex May Department of Crystallography, Birkbeck College, Malet Street, London WC1E 7HX. Tel. 0171- 631 6842 (Direct line) Fax 0171- 631 6805 a.may@mail.cryst.bbk.ac.uk From CTARG@Levels.UniSA.Edu.Au Wed Oct 18 19:42:06 1995 Received: from LV.Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.6.10/950822.1) id TAA01961; Wed, 18 Oct 1995 19:38:58 -0400 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01HWMAPTM3WGLOE97T@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Thu, 19 Oct 1995 09:08:46 +0930 Date: Thu, 19 Oct 1995 09:08:46 +0930 Subject: Volume of a molecule with and without a solvation shell? To: chemistry@www.ccl.net Message-id: <01HWMAPTMDJMLOE97T@Levels.UniSA.Edu.Au> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, Does anybody have or know of a program to calculate volumes of molecules. I want to calculate the volume of solvated and non-solvated molecules. I am doing a geometry optimisation (Force Field - 963 atoms!) of the given molecule in water to get the solvated geometry plus the first solvation shell. This however does not seem like a very systematic approach to obtain the structure/volume of the solvation shell. Does anybody have a better way of doing this? Thanks Andy