From chemistry-request@server.ccl.net Tue Feb 12 19:04:40 2002 Received: from red.CACheSoftware.com (IDENT:root@[12.17.172.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1D04dZ02100 for ; Tue, 12 Feb 2002 19:04:39 -0500 Received: from daveg.cachesoftware.com ([192.168.110.48]) by red.CACheSoftware.com (8.11.6/8.9.3/3) with ESMTP id g1D02td29194; Tue, 12 Feb 2002 16:02:55 -0800 Message-Id: <5.1.0.14.0.20020212153048.026e1e90@pop3.norton.antivirus> X-Sender: daveg/mail.cachesoftware.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Tue, 12 Feb 2002 16:01:50 -0800 To: eric hu From: David Gallagher Subject: computational solvent mapping/active sites Cc: chemistry@ccl.net In-Reply-To: <20020211212713.42449.qmail@web13408.mail.yahoo.com> Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_120886770==_.ALT" --=====================_120886770==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed If locating active sites is the main interest, a recent JACS paper suggests that active sites in enzymes correlate with the position of the frontier molecular orbitals (calculated on the "solvated" protein with MOPAC 2000 using the COSMO solvent model). See: Kazuki Ohno et al, J. Am. Chem. Soc. 2001, 123, 8161-8162. Effects of Hydration on the Electronic Structure of an Enzyme: Implications for Catalytic Function. MOPAC 2000 info at www.mopac2000.com David Gallagher At 01:27 PM 2/11/2002 -0800, eric hu wrote: >Hello, > >I'm collecting the references and softwares which can >detect enzyme active site by solvent mapping >algorithm. Any suggestion is welcome. Thanks! > >Eric --=====================_120886770==_.ALT Content-Type: text/html; charset="us-ascii" If locating active sites is the main interest, a recent JACS paper suggests that active sites in enzymes correlate with the position of the frontier molecular orbitals (calculated on the "solvated" protein with MOPAC 2000 using the COSMO solvent model).

See: Kazuki Ohno et al, J. Am. Chem. Soc. 2001, 123, 8161-8162. Effects of Hydration on the Electronic Structure of an Enzyme: Implications for Catalytic Function.
 
MOPAC 2000 info at www.mopac2000.com

David Gallagher


At 01:27 PM 2/11/2002 -0800, eric hu wrote:
Hello,

I'm collecting the references and softwares which can
detect enzyme active site by solvent mapping
algorithm. Any suggestion is welcome. Thanks!

Eric
--=====================_120886770==_.ALT-- From chemistry-request@server.ccl.net Wed Feb 13 03:01:20 2002 Received: from WS0005.indiatimes.com ([203.199.93.15]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1D81IZ09245 for ; Wed, 13 Feb 2002 03:01:19 -0500 Received: from 192.168.57.15 (a2 [192.168.57.22]) by WS0005.indiatimes.com (8.9.3/8.9.3) with SMTP id NAA29649 for ; Wed, 13 Feb 2002 13:17:05 +0530 From: "depchem" Message-Id: <200202130747.NAA29649@WS0005.indiatimes.com> To: Reply-To: "depchem" Subject: A small query. Date: Wed, 13 Feb 2002 13:29:10 +0530 X-URL: http://indiatimes.com Content-Type: multipart/alternative; boundary="=_MAILER_ATTACH_BOUNDARY1_200221331329101833488263" MIME-Version: 1.0 --=_MAILER_ATTACH_BOUNDARY1_200221331329101833488263 Content-Type: text/plain; charset=us-ascii Dear members, I wish to purchase the following book urgently. It is out of print; hence I'm ready to buy a used copy of the same. I shall pay the amount in USD and this will include the shipping and mailing charges as well. TITLE: NMR, NQR, EPR, and MèOssbauer Spectroscopy in Inorganic Chemistry ISBN: 0136255183 Publisher: Prent Hall Higher Ed Publish Date: March 1991 Author: R. V. Parish Binding: Hardcover List Price: USD 31.95 Status: Out of Print Thanks a lot, Depchem. Get Your Private, Free E-mail from Indiatimes at http://email.indiatimes.com Buy Music, Video, CD-ROM, Audio-Books and Music Accessories from http://www.planetm.co.in --=_MAILER_ATTACH_BOUNDARY1_200221331329101833488263 Content-Type: text/html; charset=us-ascii

 

Dear members,

I wish to purchase the following book urgently. It is out of print; hence I'm ready to buy a used copy of the same. I shall pay the amount in USD and this will include the shipping and mailing charges as well.

TITLE: NMR, NQR, EPR, and MèOssbauer Spectroscopy in Inorganic Chemistry
ISBN: 0136255183
Publisher: Prent Hall Higher Ed
Publish Date: March 1991
Author: R. V. Parish
Binding: Hardcover
List Price: USD 31.95
Status: Out of Print

Thanks a lot,

Depchem.

 

Get Your Private, Free E-mail from Indiatimes at http://email.indiatimes.com
Buy Music, Video, CD-ROM, Audio-Books and Music Accessories from http://www.planetm.co.in --=_MAILER_ATTACH_BOUNDARY1_200221331329101833488263-- From chemistry-request@server.ccl.net Wed Feb 13 10:29:27 2002 Received: from mail.rochester.edu (root@[128.151.224.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1DFTRZ20689 for ; Wed, 13 Feb 2002 10:29:27 -0500 Received: from there (ice.chem.rochester.edu [128.151.195.5]) by mail.rochester.edu (8.12.1/8.12.1) with SMTP id g1DFNFDd1823067 for ; Wed, 13 Feb 2002 10:23:16 -0500 (EST) Message-Id: <200202131523.g1DFNFDd1823067@mail.rochester.edu> Content-Type: text/plain; charset="us-ascii" From: weizhuang Reply-To: weiz@mail.rochester.edu To: CHEMISTRY@ccl.net Subject: creating pseudopotential file in CPMD Date: Wed, 13 Feb 2002 10:37:30 -0500 X-Mailer: KMail [version 1.3.1] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Hi, guys: I need help in the creation of pseudopotential. seems that I need a executable "atomc.x", but I can only find "atomc.o", "atomc.F", "atomc.f " after compiling. the only executable is "cpmd.x". could anybody tell me what is the matter? I am using cpmd v.3.5 From chemistry-request@server.ccl.net Wed Feb 13 08:41:22 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1DDfMZ17786 for ; Wed, 13 Feb 2002 08:41:22 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id IAA28449; Wed, 13 Feb 2002 08:41:07 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 13 Feb 2002 08:39:03 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GRH00B0M4FB5M@lvlmail.unitedcatalysts.com>; Wed, 13 Feb 2002 08:35:35 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 13 Feb 2002 08:39:24 -0500 Content-return: allowed Date: Wed, 13 Feb 2002 08:39:18 -0500 From: "Shobe, Dave" Subject: G3 with G98W To: "'CCL'" , "'help@gaussian.com'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C15972@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1DDfMZ17787 It appears that the only thing that keeps G3 jobs with the 4p elements (Ga-Kr) from completing is the lack of a G3large built-in basis for these elements. So I'd like to add the basis set definitions for these elements (available at http://chemistry.anl.gov/compmat/G3basis/hkrg3l.txt) to the built-in basis set. The problem is that I can't find the basis set files for G98W! I tried poking around the G98W folder, and using the Windows search...for files and folders command for *.gbs, but neither of these procedures leads me to the basis set files. I have G98W (no source code!), version A.9. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. From chemistry-request@server.ccl.net Wed Feb 13 14:32:20 2002 Received: from cdanc02.nc.rd.canon.com ([146.184.1.62]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1DJWKZ28078 for ; Wed, 13 Feb 2002 14:32:20 -0500 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: T1 excited state energy levels X-MimeOLE: Produced By Microsoft Exchange V6.0.5762.3 Date: Wed, 13 Feb 2002 11:32:03 -0800 Message-ID: <5A2DAADC74A1C847B3EA24ECCA028A00115BC5@cdanc02.nc.rd.canon.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: T1 excited state energy levels Thread-Index: AcG0xR1NO2lck4qTS+agD5SPJtR6TQ== From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1DJWLZ28079 Greetings to all! I am interested in finding a method that will give accurate first triplet excited state energies for organic and organometallic compounds. Currently I use a semi-empirical ground state geometry optimization followed by a CI calculation to get the T1 level. This gives relative energies fairly well (i.e. shows that a triplet state of one compound will be higher or lower than another). However, I'm looking for a method that will give truer absolute numbers. Any advice? Thanks, T. Thoms