From svedung@phc.chalmers.se Fri Jun 12 07:14:06 1998 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA23911 Fri, 12 Jun 1998 07:14:05 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id NAA16268; Fri, 12 Jun 1998 13:14:02 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id NAA17383; Fri, 12 Jun 1998 13:14:02 +0200 Date: Fri, 12 Jun 1998 13:14:01 +0200 (MDT) From: Harald Svedung To: Yubo Fan cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Partial Optimization In-Reply-To: <357D57AF.B44EB9E1@guomai.sh.cn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Maby the ONIOM model by Keiji Morokuma would be worth a look. :-) /Harald On Tue, 9 Jun 1998, Yubo Fan wrote: > > > Hi, everyone: > > I am doing the geometry optimization of some rather big molecules. Can I > split these molecules into some small pieces and optimize them > seperately? For example, methyl(4-nitrophenyl)octadecylamine > (C18H37N(CH3)C4H4NO2, MNPOA), I want to optimize the geometry of > ethylmethyl(4-nitrophenyl)amine (EMNPA) by B3LYP/6-31G*, then change > ethyl into octadecyl. Are there some methods in G94W to fix all bond > lengths, bond angles and dihedral angles in EMNPA but the ethyl, and > change the ethyl into octadecyl? Then do the geometry optimization of > NMPOA by PM3 or other semi-empirical methods. > > With best regards > > Yubo Fan > > > -- > ============================================================= > Yubo Fan Email: yubofan@guomai.sh.cn > Organic Synthesis Lab yubofan@fudan.edu.cn > The Department of Chemistry > Fudan University Phone: 8621-65648139 > No. 220 Handan Road Fax: 8621-65641740 > Shanghai, 200433 > P. R. China > ============================================================= > > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From cdemeyer@ruca.ua.ac.be Fri Jun 12 09:26:41 1998 Received: from nets.ruca.ua.ac.be (nets.ruca.ua.ac.be [143.129.201.201]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA24584 Fri, 12 Jun 1998 09:26:39 -0400 (EDT) Received: (from cdemeyer@localhost) by nets.ruca.ua.ac.be (8.8.6/8.8.6) id PAA18373 for chemistry@www.ccl.net; Fri, 12 Jun 1998 15:26:38 +0200 (METDST) From: Christiaan De Meyer Message-Id: <199806121326.PAA18373@nets.ruca.ua.ac.be> Subject: kubic force field To: chemistry@www.ccl.net Date: Fri, 12 Jun 1998 15:26:38 METDST X-Mailer: Elm [revision: 212.2] > X-Mailer: Elm [revision: 212.2] > > > > > Greetings, > > > > As a doctoral researcher, I'm using the program > > SPECTRO version 3.0 to calculate spectroscopic > > constants. For this calculations I'm using car- > > tesian coordinates and force fields from the > > program Gaussian 94. For different molecules > > of equal symmetry and with the same cartesian > > orientation, I marked a changement in the sxsign > > of the cubic force constants in reduced normal > > coordinates as calculated by SPECTRO. I'm wondering > > what is influencing the SIGN of the cub. fr. cst. > > and if there are conventions about it, where can > > I find those and how are they implemented by spectro. > > Please answer me by returning email. > > > > Thanks a lot, > > > > Christiaan De Meyer > > Dep. of Chemistry > > RUCA > > Groenenborgerlaan 171 > > B-2020 Antwerp (Belgium) > > email: cdemeyer@ruca.ua.ac.be > > > > > From gerardo@karin.fmq.uh.edu.cu Fri Jun 12 11:55:27 1998 Received: from fax.ceniai.inf.cu (fax.ceniai.inf.cu [169.158.128.146]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA25802 Fri, 12 Jun 1998 11:54:48 -0400 (EDT) Received: from ceniai.inf.cu by fax.ceniai.inf.cu with esmtp (Smail3.2) id m0ykW8i-000PMHC; Fri, 12 Jun 1998 11:53:16 -0400 (CDT) Received: from fmq.uh.edu.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m0ykWBt-000Au8C; Fri, 12 Jun 1998 11:56:33 -0400 (CDT) Received: from ffserver by ffuh with smtp (Smail3.1.29.1 #23 fisuh.fmq.uh.edu.cu ) id m0ykVcu-000Q1QC; Fri, 12 Jun 98 11:20 CDT Received: from karin.fmq.uh.edu.cu by ffserver with smtp (Smail3.1.29.1 #1 fisuh.fmq.uh.edu.cu ) id m0ykUQA-0004spC; Fri, 12 Jun 98 10:03 CDT Received: from localhost (gerardo@localhost) by karin.fmq.uh.edu.cu (8.8.6/8.8.6) with SMTP id KAA00523; Fri, 12 Jun 1998 10:21:57 -0400 Date: Fri, 12 Jun 1998 10:21:56 -0400 (CDT) From: Gerardo González Aguilar To: Dean Goddette cc: chemistry@www.ccl.net Subject: Re: CCL:98.07.13 Midwest Molecular Modeling Meeting In-Reply-To: <35802ECA.F2AF6928@tripos.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Gddette, I am interested in the Meeting you are announcing, but you know the difficulties in the relationships between Cuba and USA, that is why it is imposible for me to assist, but I will very glad if you could send me the abstract and some other informatioon about this meeting, Best regards, Gerardo Gonzalez. /~~~~~~\ (o)/\(o) -------------------------OOOooooOOO------------------------------------- | | e-mail: Gerardo Gonzalez | Dpto. de Quimica | gerardo@karin.fmq.uh.edu.cu Prof. of Chemistry | Univ. de Camaguey | or: | C. Circunv km 5 1/2 | gerardo@reduc.cmw.edu.cu | Camaguey 74650, Cuba | ------------------------<>--------<>------------------------------------- From fredhag@purdue.edu Fri Jun 12 12:47:24 1998 Received: from herald.cc.purdue.edu (herald.cc.purdue.edu [128.210.11.29]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA26218 Fri, 12 Jun 1998 12:47:23 -0400 (EDT) Received: from zwier8.chem.purdue.edu by herald.cc.purdue.edu; Fri, 12 Jun 98 11:47:21 -0500 Message-ID: <000501bd9621$c557e180$b41cd280@zwier8.chem.purdue.edu> From: "Fredrick C. Hagemeister" To: "CCL" Subject: Ice 1H Coordinates Date: Fri, 12 Jun 1998 11:47:20 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Can anyone help me find the coordinates (XYZ, HIN, etc.) for Ice 1h? Thank you in advance. * Fredrick (Fred) C. Hagemeister * Dept. of Chemistry - Div. of Physical Chemistry * Purdue University * 1393 Brown Bldg * West Lafayette, IN 47907-1393 * voice:(765)494-7792 FAX:(765)494-0239 * home/ans.machn.(765)474-2303 * email: fredhag@purdue.edu From egelndip@series2000.com Fri Jun 12 16:05:17 1998 Received: from irisdav.chem.vt.edu (irisdav.chem.vt.edu [128.173.180.112]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA28135 Fri, 12 Jun 1998 16:05:17 -0400 (EDT) Received: from irisdav by irisdav.chem.vt.edu via SMTP (951211.SGI.8.6.12.PATCH1042/940406.SGI) id QAA17409; Fri, 12 Jun 1998 16:02:36 -0400 Sender: ndip@series2000.com Message-ID: <35818958.41C6@series2000.com> Date: Fri, 12 Jun 1998 16:02:32 -0400 From: "Dr. Ndip" X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: CCL CC: edmund@chem1.chem.hamptonu.edu Subject: Macromodel force field parameters for tertiary amines Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All: I am doing some molecular mechanics calculations for compounds of the form HO (CH2CH2)N(CH3)CH2 C(=O) CH2R and the corresponding cyclic forms. One of my problems is that I have to deal with low quality torsional parameters. If anyone has had this type of problem in the past, I will be very pleased to receive ideas on how this problem was dealt with. I would appreciate it very much if anyone who's possibly already dveloped appropriate parameters would send them to me. Please do not hesitate to send references in this regard. I will summarize to the list. If anyone has information on the modelling of tertiary amines and ammino ketones, particularly with respect to parameter development, I'd be real glad to have it. Please send replies to me directly. Thank you. Edmund Moses N. Ndip Chemistry Department Virginia Polytechnic Blacksburg, VA 24061 From page@plains.NoDak.edu Fri Jun 12 16:18:45 1998 Received: from plains.NoDak.edu (root@plains.NoDak.edu [134.129.111.64]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA28257 Fri, 12 Jun 1998 16:18:44 -0400 (EDT) Received: from [134.129.127.109] (page.chem.ndsu.NoDak.edu [134.129.127.109]) by plains.NoDak.edu (8.8.8/8.8.8) with SMTP id PAA20901 for ; Fri, 12 Jun 1998 15:18:45 -0500 (CDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 12 Jun 1998 14:20:41 -0600 To: chemistry@www.ccl.net From: page@plains.NoDak.edu (Michael Page) Subject: Call For Apps/ACS Theory Subdiv. Grad Student Awards (repeat post, this time with the correct email address at the bottom - apologies, m. page) IBM Graduate Student Awards in Computational Chemistry Below is an announcement for two Awards in Computational Chemistry that are open to current graduate students. We are grateful to IBM and the Minnesota Supercomputing Institute for their support of these awards. Let me urge you to encourage your graduate students to apply. The competition is open to any graduate student (regardless of citizenship) who began graduate study after August 1, 1995 and who is an ACS member (or whose advisor is an ACS member). These awards are designed to encourage graduate work in computational chemistry, to recognize research accomplishments, and to stimulate interest in the Subdivision of Theoretical Chemistry and the Physical Chemistry Division of the ACS. An Awards Committee will consider all the applicants. The awards applications should be sent to Rich Stratt at Brown University. Note that the deadline for applications is August 15. These two awards, supported by IBM, will provide one-time cash stipends of $2500 and $1000 as supplements to normal financial aid to doctoral candidates in the research-dissertation stage in the 1997-1998 academic year. The Minnesota Supercomputing Institute will provide each awardee up to 1000 node-hours on an IBM SP2 cluster for the awardees to actually carry out a portion of the awarded research. The awardees will have access to the consulting services of the Institute normally available to all users. Awardee selection will be made on a competitive basis. Applicants should be working on new and innovative computational chemistry methods or applications in theoretical chemistry. Applicants should prepare a written description of a computational chemistry research project that requires high performance computing, with an explanation of the scientific importance of the project. Proposals need to include an estimate of the computing resources required in SP2 cpu-hours. Applicants should explain how they plan to use the grant funds. Two letters of recommendation, including one from the student's advisor, along with a vita and transcript, are required. The proposal, including the vita, should not exceed five double-spaced pages. In addition, a faculty person (typically the applicant's research advisor) responsible for the applicant's use of the Minnesota Supercomputing Institute resources must be identified. Forward applications by August 15, 1998 to Prof. Richard Stratt Department of Chemistry Brown University Providence, RI 02912 richard_stratt@brown.edu The awardees will be chosen and announced at the Fall 1998 ACS National Meeting.