From chemistry-request@server.ccl.net Fri Mar 23 02:42:48 2001 Received: from gip.u-picardie.fr ([193.49.184.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2N7glD20026 for ; Fri, 23 Mar 2001 02:42:47 -0500 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (8.9.3/8.9.3) with SMTP id IAA12589; Fri, 23 Mar 2001 08:42:40 +0100 Date: Fri, 23 Mar 2001 08:42:40 +0100 Message-Id: <200103230742.IAA12589@gip.u-picardie.fr> X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: David Maxwell From: Francois Dupradeau Subject: Re: CCL:BABEL & sybyl format Cc: chemistry@ccl.net Dear Dave, >Are you trying to get structures converted from Sybyl to InsightII? If so, >you can simply write out .mol2 formatted files directly from Sybyl and then >read them into to InsightII using that format. Alternatively, just use the >PDB format directly. Hope this helps. I know that. My problem is with BABEL: I do: 1) xxx.PDB structure ---BABEL_1.6---> xxx.mol2 2) I can not read xxx.mol2 in InsightII even if I toggle on the .mol2 format in the InsightII graphic interface... => It looks like that SYBYL BABEL and the SYBYL InsightII formats are different and incompatible. So my question was is there a way to modify the BABEL source ? The Sybyl format is very interesting as there is the cartesian coordinates with the charges without the force field parameters... Best regards, Francois -- F.-Y. Dupradeau http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm From chemistry-request@server.ccl.net Fri Mar 23 08:28:43 2001 Received: from myamlak.ch.uj.edu.pl ([149.156.71.18]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NDSfD22473 for ; Fri, 23 Mar 2001 08:28:42 -0500 Received: from localhost (borowski@localhost) by myamlak.ch.uj.edu.pl (8.9.3/8.9.3) with ESMTP id OAA16079 for ; Fri, 23 Mar 2001 14:25:28 +0100 (MET) Date: Fri, 23 Mar 2001 14:25:28 +0100 (MET) From: Tomasz Borowski X-Sender: borowski@myamlak.ch.uj.edu.pl To: chemistry@ccl.net Subject: Tinker/Gamess Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, I'm trying to compile Gamess with Tinker to do some QM/MM calculations. However, the fortran files (eg. Libtad, Libteac, ... , Toys) seem to be missing. Does anybody successfully compiled these two programes together? Any help would be appreciated! Kind regards, Tomek Borowski From chemistry-request@server.ccl.net Fri Mar 23 08:48:22 2001 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NDlLD22587 for ; Fri, 23 Mar 2001 08:47:24 -0500 Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.11.1/8.11.0) with ESMTP id f2NDk0u79270; Fri, 23 Mar 2001 15:46:01 +0200 (EET) (envelope-from tamulis@itpa.lt) Date: Fri, 23 Mar 2001 15:45:59 +0200 (EET) From: Arvydas Tamulis To: cc: Subject: DALTON11.0108 on DEC Alpha XP1000 FreeBSD Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, We have problems with Dalton11.0108 packake installation in our Compaq Digital Alpha XP1000. Maybe somebody can help us. Unfortunately we are not able to compile Dalton11.0108 DEC version with FreeBSD because it is necessary to to compile together 64 bits arithmetics and the special DEC options. Seems that it is necessary to write the new Makefile for Dalton11.0108 which selectively would be able activate 64 bits arithmethics and the rest part of Dalton code activate like it is done for Linux. Maybe somebody already done this and can share with your experience. We have Pentium II with FreeBSD and Linux emulation and sucessfully installed Dalton11.0108 and calculated tests well. First version Dalton1.0.1 was sucessfully compiled on our XP1000 FreeBSD and calculated tests well. Summarising, only with compilation of Dalton11.0108 on XP1000 FreeBSD we have problems and therefore asking for your help. Thanking your in advance for advises and help. With best regards, Arvydas Tamulis ************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Theoretical Molecular Electronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mail: TAMULIS@ITPA.lt; WEBsite: http://www.itpa.lt/~tamulis/ fax: +(370-2)-225361 or +(370-2)-224694 Phone: +(370-2)-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Phone: +(370-2)-778743 From chemistry-request@server.ccl.net Fri Mar 23 04:03:02 2001 Received: from gatemail.minbas.cu ([169.158.88.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2N92rD20446 for ; Fri, 23 Mar 2001 04:02:55 -0500 Received: from mail2.minbas.cu (mail2.minbas.cu [10.16.1.3]) by gatemail.minbas.cu (8.11.3/8.11.3) with ESMTP id f2MMdvI05997 for ; Thu, 22 Mar 2001 17:40:27 -0500 (CST) Received: from correo.minbas.cu (chab.minbas.cu [10.16.1.4]) by mail2.minbas.cu (8.9.3/8.9.3) with ESMTP id WAA50760 for ; Thu, 22 Mar 2001 22:41:52 -0500 (CST) Received: by chab.minbas.cu with Internet Mail Service (5.5.2650.10) id ; Thu, 22 Mar 2001 22:44:03 -0500 Received: from mail2.minbas.cu (vpop.minbas.cu [10.16.1.3]) by correo.minbas.cu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.10) id H3FM6KFL; Thu, 22 Mar 2001 22:42:33 -0500 Received: from proxymoa.moa.minbas.cu ([10.18.0.3]) by mail2.minbas.cu (8.9.3/8.9.3) with ESMTP id WAA50714 for ; Thu, 22 Mar 2001 22:40:20 -0500 (CST) Received: by PROXYMOA with Internet Mail Service (5.5.2650.21) id ; Thu, 22 Mar 2001 22:41:12 -0000 Message-ID: <31DC293A18F5D311A75300606766B5AA4F8980@exchange.ismmanj> From: Alexis Otero Calvi To: chemistry@ccl.net Subject: Ni(CO)4 Date: Thu, 22 Mar 2001 17:47:44 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: multipart/mixed; boundary="----_=_NextPart_000_01C0B321.31A481B2" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all. I am making a test with NiCO4 in G98W. The final geometry (dihedral = angle) is very different with respect to the initial parameters. I make a new calculation with dihedral angle constant but the result is the same. =20 The input and output file are attached. Look at the XYZ file. Any suggestion. =20 PD: I=B4m a beginner. <> <> <> <> = <>=20 ********************************************** Lic. Alexis Otero Calvi Dpto. de Qu=EDmica Instituto Superior Minero Metal=FArgico Moa 83329, Holgu=EDn Cuba ********************************************** ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: application/octet-stream; name="test1.gjf" Content-Disposition: attachment; filename="test1.gjf" %chk=test1 #T B3LYP/Gen Pseudo=Read opt B3LYP/LanL2MB/6-31G(d)/CEP 0 1 Ni C 1 r2 C 1 r3 2 a3 C 1 r4 2 a4 3 d4 0 C 1 r5 2 a5 3 d5 0 O 2 r6 1 a6 3 d6 0 O 3 r7 1 a7 2 d7 0 O 4 r8 1 a8 2 d8 0 O 5 r9 1 a9 2 d9 0 Variables: r2 1.8416 r3 1.8416 a3 109.5 r4 1.8415 a4 109.47 d4 120. r5 1.8416 a5 109.49 d5 239.99 r6 1.1299 a6 180. d6 219.27 r7 1.1299 a7 180. d7 176.22 r8 1.1299 a8 180. d8 196.81 r9 1.1299 a9 180. d9 185.38 Ni 0 LanL2MB ***** C O 0 6-31G(d) ***** Ni 0 CEP ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: application/octet-stream; name="test2.gjf" Content-Disposition: attachment; filename="test2.gjf" %chk=test2 #T B3LYP/Gen Pseudo=Read opt B3LYP/LanL2MB/6-31G(d)/CEP 0 1 Ni C 1 r2 C 1 r3 2 a3 C 1 r4 2 a4 3 d4 0 C 1 r5 2 a5 3 d5 0 O 2 r6 1 a6 3 d6 0 O 3 r7 1 a7 2 d7 0 O 4 r8 1 a8 2 d8 0 O 5 r9 1 a9 2 d9 0 Variables: r2 1.8416 r3 1.8416 a3 109.5 r4 1.8415 a4 109.47 r5 1.8416 a5 109.49 r6 1.1299 a6 180. r7 1.1299 a7 180. r8 1.1299 a8 180. r9 1.1299 a9 180. Constant d4 120. d5 239.99 d6 219.27 d7 176.22 d8 196.81 d9 185.38 Ni 0 LanL2MB ***** C O 0 6-31G(d) ***** Ni 0 CEP ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: application/octet-stream; name="test1.out" Content-Disposition: attachment; filename="test1.out" . . . Final structure in terms of initial Z-matrix: Ni C,1,r2 C,1,r3,2,a3 C,1,r4,2,a4,3,d4,0 C,1,r5,2,a5,3,d5,0 O,2,r6,1,a6,3,d6,0 O,3,r7,1,a7,2,d7,0 O,4,r8,1,a8,2,d8,0 O,5,r9,1,a9,2,d9,0 Variables: r2=1.88152385 r3=1.88166661 a3=109.47742004 r4=1.88167617 a4=109.48556029 d4=119.99715182 r5=1.88172565 a5=109.46360913 d5=-120.00033033 r6=1.1440844 a6=179.99681463 d6=118.6961206 r7=1.14408302 a7=179.99782235 d7=118.42641024 r8=1.14408256 a8=179.99698985 d8=-86.57014794 r9=1.14408372 a9=179.99971275 d9=136.99128103 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|C4Ni1O4|PCUSER|21-Mar-2001|0||#T B3LYP/GE N PSEUDO=READ OPT||B3LYP/LanL2MB/6-31G(d)/CEP||0,1|Ni,-0.0000050992,-0 .0000468551,0.0001354074|C,0.000253017,0.0003994766,1.8816591895|C,1.7 738932294,-0.0001279606,-0.627522101|C,-0.8869082602,-1.5365198158,-0. 6270478387|C,-0.8872543105,1.5362600916,-0.6271135353|O,0.0003794245,0 .0007266665,3.0257435346|O,2.8524445282,-0.0002155194,-1.0091672845|O, -1.4261050723,-2.4707455593,-1.0083796791|O,-1.426695164,2.4703309923, -1.0084830236||Version=x86-Win32-G98RevA.3|HF=-622.5384909|RMSD=7.609e -009|RMSF=1.970e-004|Dipole=-0.0000153,0.0000534,-0.0002438|PG=C01 [X( C4Ni1O4)]||@ . . . ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: application/octet-stream; name="test2.out" Content-Disposition: attachment; filename="test2.out" . . . Final structure in terms of initial Z-matrix: Ni C,1,r2 C,1,r3,2,a3 C,1,r4,2,a4,3,d4,0 C,1,r5,2,a5,3,d5,0 O,2,r6,1,a6,3,d6,0 O,3,r7,1,a7,2,d7,0 O,4,r8,1,a8,2,d8,0 O,5,r9,1,a9,2,d9,0 Variables: r2=1.88152385 r3=1.88166661 a3=109.47742004 r4=1.88167617 a4=109.48556029 r5=1.88172565 a5=109.46360913 r6=1.1440844 a6=179.99681463 r7=1.14408302 a7=179.99782235 r8=1.14408256 a8=179.99698985 r9=1.14408372 a9=179.99971275 Constants: d4=119.99715182 d5=-120.00033033 d6=118.6961206 d7=118.42641024 d8=-86.57014794 d9=136.99128103 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|C4Ni1O4|PCUSER|21-Mar-2001|0||#T B3LYP/GE N PSEUDO=READ OPT||B3LYP/LanL2MB/6-31G(d)/CEP||0,1|Ni,-0.0000050992,-0 .0000468551,0.0001354074|C,0.000253017,0.0003994766,1.8816591895|C,1.7 738932294,-0.0001279606,-0.627522101|C,-0.8869082602,-1.5365198158,-0. 6270478387|C,-0.8872543105,1.5362600916,-0.6271135353|O,0.0003794245,0 .0007266665,3.0257435346|O,2.8524445282,-0.0002155194,-1.0091672845|O, -1.4261050723,-2.4707455593,-1.0083796791|O,-1.426695164,2.4703309923, -1.0084830236||Version=x86-Win32-G98RevA.3|HF=-622.5384909|RMSD=7.609e -009|RMSF=1.970e-004|Dipole=-0.0000153,0.0000534,-0.0002438|PG=C01 [X( C4Ni1O4)]||@ . . . ------_=_NextPart_000_01C0B321.31A481B2 Content-Type: application/octet-stream; name="test.xyz" Content-Disposition: attachment; filename="test.xyz" 9 test.xyz 0.0000000 Ni 0.00000 0.00025 -0.00008 C 0.00000 1.73336 -0.18577 C 0.00000 -1.01859 -1.39935 C 0.00000 -0.02092 -0.00493 C 0.00000 -0.69396 1.59009 O 0.00000 2.79670 -0.29970 O 0.00000 -1.64370 -2.25785 O 0.00000 -0.03391 -0.00790 O 0.00000 -1.11989 2.56572 ------_=_NextPart_000_01C0B321.31A481B2-- From chemistry-request@server.ccl.net Fri Mar 23 04:16:23 2001 Received: from tigris.klte.hu ([193.6.138.33]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2N9GND20580 for ; Fri, 23 Mar 2001 04:16:23 -0500 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP for ; Fri, 23 Mar 2001 10:14:59 +0100 Message-ID: <007201c0b37a$4d261fa0$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: Subject: PDB->Sybyl conversion via Babel Date: Fri, 23 Mar 2001 10:19:02 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f2N9GND20581 Dear CCLers: >I converted PDB structures to the SYBYL format using BABEL. >The obtained SYBYL structures are not recognized by InsightII (MSI) when I >try to load it (using the SYBYL format). A few days ago there was a similar note on the list. >While trying to convert a pdb file to mol2 format using babel I get >the following message without the job being done. The proytein molecule >has Mo at its active site .Could anyone suggest how to get around this >problem. >Unable to assign HYB type to atom 1333 type = N >Unable to assign HYB type to atom 1334 type = N >Unable to assign HYB type to atom 2344 type = N >Unable to assign HYB type to atom 3638 type = Mo >Unable to assign HYB type to atom 7294 type = Mo On having a closer look on the second problem, the pdb file contained alternative locations for a few amino acids, this probably interfered with babel's mechanism for assigning the connections and thus the atom types. On the other hand, it seems that babel is dealing only with basic atom types of Sybyl, therefore the molybdeniums were assigned to dummy atoms. (The extended atom types of Sybyl include all elements). This can be corrected manually easily. The first problem can also be corrected manually (to remove one of the alternative atoms), although takes more time to find atoms with the alternative flag set. You may use Mol2mol instead of Babel to convert the files, although the current version accepts only max 8000 atoms and alternative coordinates may cause to appear extra bonds. Best regards Tamas E. Gunda ----------------- Dr Tamas E. Gunda Research Group for Antibiotics of the Hungarian Acad. Sci. University of Debrecen, POBox 36 H-4010 Debrecen, Hungary tel.: (+36-52) 512 900/2472 fax: (+36-52) 512 914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm From chemistry-request@server.ccl.net Fri Mar 23 04:54:40 2001 Received: from tech.chem.ethz.ch ([129.132.124.253]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2N9seD20803 for ; Fri, 23 Mar 2001 04:54:40 -0500 Received: from tech.chem.ethz.ch (baiker8.ethz.ch [129.132.125.8]) by tech.chem.ethz.ch (8.8.8/8.8.8) with ESMTP id KAA21037 for ; Fri, 23 Mar 2001 10:54:38 +0100 (CET) Message-ID: <3ABB2125.817D8BA7@tech.chem.ethz.ch> Date: Fri, 23 Mar 2001 11:10:45 +0100 From: angelo vargas Organization: ETHZ X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 Subject: Pt basis set Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit -- hi does anybody know of a particularly efficient gaussians basis set for Pt in clusters (surface modelling) ? greetings angelo _______________________________________________________________________ Angelo Vargas Laboratory of Technical Chemistry Department of Chemical Engineering and Industrial Chemistry Swiss Federal Institute of Technology (ETHZ) ETH Zentrum, Universitätsstr. 6 Telefon: 0041/1/632 31 54, Room CNB B98.3 CH-8092 Zürich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas@tech.chem.ethz.ch http://mercury.ethz.ch/HOMEPAGE/members/vargas/vargas.html ________________________________________________________________________ From chemistry-request@server.ccl.net Fri Mar 23 10:27:35 2001 Received: from qtp.ufl.edu ([128.227.89.3]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NFRZD23312 for ; Fri, 23 Mar 2001 10:27:35 -0500 Received: from pc1 (pc1 [128.227.192.187]) by qtp.ufl.edu (8.9.1a/8.9.1) with SMTP id KAA05418; Fri, 23 Mar 2001 10:26:45 -0500 (EST) Message-ID: <038901c0b3ae$45ab0090$bbc0e380@qtp.ufl.edu> From: "Stefan Fau" To: "Alexis Otero Calvi" Cc: "CCL - all" References: <31DC293A18F5D311A75300606766B5AA4F8980@exchange.ismmanj> Subject: Re: CCL:Ni(CO)4 Date: Fri, 23 Mar 2001 10:31:02 -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 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hi Alexis, the reason for this behavior is that G98 converts any input geometry (z-matrix, cartesian coordinates, ...) into redundant internal coordinates. You can freeze redundant internal coordinates with "opt(modredundant)." Have a look at the handbook or http://www.gaussian.com/techinfo.htm for details. Stefan ______________________________________________________________________ Dr. Stefan Fau | fau@qtp.ufl.edu Quantum Theory Project | (352) 392-6714 University of Florida Gainesville, FL 32611-8435 From chemistry-request@server.ccl.net Fri Mar 23 09:40:18 2001 Received: from chemcomp.com ([209.226.194.164]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NEeHD23027 for ; Fri, 23 Mar 2001 09:40:17 -0500 Received: from chemcomp.com (firewall.chemcomp.com [209.226.194.162]) by chemcomp.com (8.9.3/8.9.3) with ESMTP id JAA04335 for ; Fri, 23 Mar 2001 09:40:16 -0500 Message-ID: <3ABB6297.653F1B73@chemcomp.com> Date: Fri, 23 Mar 2001 09:49:59 -0500 From: Pam Newton X-Mailer: Mozilla 4.74 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CCG Excellence Award, San Diego Content-Type: multipart/mixed; boundary="------------1A372DCCC6AF53C5C2E18CB7" This is a multi-part message in MIME format. --------------1A372DCCC6AF53C5C2E18CB7 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The American Chemical Society's (ACS) Division of Computers and Chemistry (COMP) and Chemical Computing Group (CCG), are pleased to announce the winners of the CCG Excellence Awards for the Spring ACS National Meeting, to be held in San Diego, CA, from April 1-5, 2001. In alphabetical order, the winners are: Gregory W. Kauffman for the paper entitled "Quantitative Structure-Activity Relationship Models for the Prediction of Selective Cyclooxygenase-2 Inhibition" Co-author of the paper is Peter C. Jurs. Mr. Kauffman is a graduate student in Peter Jurs' labs in the Department of Chemistry, Pennsylvania State University, University Park, PA. Larry O. Lockwood, Jr. for the paper entitled "Comparison of Genetic Algorithm-Based Descriptor Selection Methods for QSAR". Co-authors of the paper are Mark J. Embrechts, Curt M. Breneman, and Kristin P. Bennett. Mr. Lockwood is a graduate student in Curt Breneman's labs in the Department of Chemistry, Rennselaer Polytechnic Institute, Troy, NY. C. Matthew Sundling for his paper entitled "Advances in Electronic Property-encoded Molecular Shape Descriptors" Co-author of the paper is Curt M. Breneman. Mr. Sundling is a graduate student in Curt Breneman's labs in the Department of Chemistry, Rennselaer Polytechnic Institute, Troy, NY. The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Winners will receive a one-year software license of CCG's MOE (Molecular Operating Environment) for their academic research groups, in addition to travel reimbursements. Awardees are chosen on the basis of the quality and significance of the research to be presented and the strength of the supporting materials. Please join us in congratulating the winners of the CCG Excellence Awards for the San Diego ACS Meeting. We will present the awards at the COMP Poster Session (Tuesday, 7:00-10:00 PM, Sails Pavilion in the San Diego Convention Center). Those wishing to submit applications for the next round of CCG Excellence Awards should do so quickly. Application for these awards is a two-step process. First, one must submit an abstract through the ACS OASYS system for online paper submissions. Secondly, an application for the Award must be submitted to the Treasurer of the COMP division for consideration. Deadlines for these two steps are different, to allow graduate students time to compile the additional paperwork needed to complete the application. April 15th, 2001, is the deadline for abstract submission through the OASYS system. All abstracts must be submitted through the ACS OASYS online-abstract submission system. (http://www.acs.org/meetings/chicago2001/) Once the abstract has been submitted, supporting Award application materials must be submitted no later than June 1, 2001. Supporting materials must include an extended 1-2 page abstract for your paper along with a letter of support from your research advisor, a two-page CV and a personal statement. All graduate students are encouraged to submit applications for the Awards. Students from the same research group are encouraged to apply. Students from research groups that have won awards at previous ACS meetings are also encouraged to submit applications. Awards will be given only to those individuals making presentations, and not co-authors. Send all application materials to: Prof. Curt M. Breneman; Treasurer, ACS COMP Division; RPI Department of Chemistry; 110 8th St.; Troy, NY 12180 -- Pam Newton Account Manager Chemical Computing Group, Inc. 1010 Sherbrooke Street West, Suite 910 Montreal, Quebec, Canada H3A 2R7 T: 1.514.393.1055 x 28 Cell: 1.514.945.9230 F: 1.514.874.9538 --------------1A372DCCC6AF53C5C2E18CB7 Content-Type: text/x-vcard; charset=us-ascii; name="pnewton.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Pam Newton Content-Disposition: attachment; filename="pnewton.vcf" begin:vcard n:Newton;Pam tel;cell:(514) 945-9230 tel;fax:(514) 874-9538 tel;work:(514) 393-1055 x 28 org:Chemical Computing Group, Inc.;Marketing adr:;;1010 Sherbrooke Street West, Suite 910;Montreal;Quebec;H3A 2R7;Canada email;internet:pnewton@chemcomp.com title:Account Manager fn:Pam Newton end:vcard --------------1A372DCCC6AF53C5C2E18CB7-- From chemistry-request@server.ccl.net Fri Mar 23 11:28:26 2001 Received: from linus.imcm.cas.cz ([147.231.77.250]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NGR5D23833 for ; Fri, 23 Mar 2001 11:27:05 -0500 Received: from thales (thales.imcm.cas.cz [147.231.77.130]) by linus.imcm.cas.cz (8.9.3/8.9.3) with ESMTP id RAA27893 for ; Fri, 23 Mar 2001 17:27:03 +0100 Message-Id: <200103231627.RAA27893@linus.imcm.cas.cz> From: "Petr Toman" To: chemistry@ccl.net Date: Fri, 23 Mar 2001 17:27:35 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: ZINDO in G98 & Molecular Orbitals Reply-to: toman@imc.cas.cz X-Confirm-Reading-To: toman@imc.cas.cz X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Dear CCLers, does anybody know how can I force Gaussian 98 ZINDO jobs to print Molecular orbitals? It seems that IOP(6/7=3) does not work. Thanks. Best regards, Petr Toman ********************************************* * RNDr. Petr Toman, Ph.D. * * ----------------------------------------- * * Institute of Macromolecular Chemistry * * Academy of Sciences of the Czech Republic * * ----------------------------------------- * * Machova 7 * * 120 00 Praha 2 * * CZECH REPUBLIC * * ----------------------------------------- * * E-mail: TOMAN@IMC.CAS.CZ * ********************************************* From chemistry-request@server.ccl.net Fri Mar 23 18:48:24 2001 Received: from pegasus.arc.nasa.gov ([128.102.199.140]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2NNmOD25228 for ; Fri, 23 Mar 2001 18:48:24 -0500 Received: from localhost by pegasus.arc.nasa.gov (8.11.1/8.11.1) with ESMTP id f2NNmKx17892; Fri, 23 Mar 2001 15:48:20 -0800 (PST) Date: Fri, 23 Mar 2001 15:48:19 -0800 (PST) From: Galina Chaban To: Tomasz Borowski cc: chemistry@ccl.net Subject: Re: CCL:Tinker/Gamess In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I'm trying to compile Gamess with Tinker to do some > QM/MM calculations. However, the fortran files > (eg. Libtad, Libteac, ... , Toys) seem to be missing. Hi Tomek, You need to download files from www.msg.ameslab.gov/tinker/ and follow the instructions in simomm.doc to compile Gamess and Tinker together. Directory tinker should be under gamess. This directory contains all the fortran files you mention. Galina ----------------------------------------------------------------- Dr. Galina Chaban NASA Ames Research Center Mail Stop 230-3 Moffett Field, CA 94035-1000 Tel (650) 604-4995 Fax (650) 604-0350 e-mail: chaban@pegasus.arc.nasa.gov