From chemistry-request@ccl.net Sun Jul 3 14:01:45 2005 Received: from artemis.le.ac.uk (mailsend.le.ac.uk [143.210.4.129]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j63I1gvq026882 for ; Sun, 3 Jul 2005 14:01:42 -0400 Received: from [143.210.169.221] (helo=pino) by artemis.le.ac.uk with esmtp (Exim 4.44) id 1Dp85V-0003te-4x for chemistry ^^^ ccl.net; Sun, 03 Jul 2005 18:17:01 +0100 From: "ben sattelle" To: Subject: g03: oniom & cubs Date: Sun, 3 Jul 2005 18:19:00 +0100 Message-ID: <000001c57ff3$4dcba7a0$dda9d28f@pino> MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Importance: Normal X-UoL-Id: f65204f6350068091ed980a242c9f34c@1Dp85V-0003te-4x ^^^ artemis.le.ac.uk X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net dear all, i am studying the effect of different protein environments on molecular properties of a tricyclic heteronuclear organic ring system using oniom qm/mm calculations. i wonder if it is possible to generate g03 cube files containing the QM region electron density & electrostatic potential within this formalism in g03? perhaps i can extract this information using cubegen? ben. bms8le.ac.uk From chemistry-request@ccl.net Fri Jul 1 23:39:17 2005 Received: from neptune.tranzyme.com (neptune.tranzyme.com [132.210.158.201]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j623dCuS014145 for ; Fri, 1 Jul 2005 23:39:12 -0400 Received: from mercure.tranzyme.com (dcsher01.tranzyme.com [10.32.2.3]) by neptune.tranzyme.com (8.12.10/8.12.10) with ESMTP id j623dA5g024705 for ; Fri, 1 Jul 2005 23:39:11 -0400 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01C57EB7.A864C63E" X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Subject: RE: Help with MOE Date: Fri, 1 Jul 2005 23:35:48 -0400 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Help with MOE Thread-Index: AcV9no2J10Bz5viuTkCnlYoF53+UFgBGJVoF From: "Axel Mathieu" To: X-Scanned-By: MIMEDefang 2.48 on 10.32.2.1 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C57EB7.A864C63E Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello Sandeep, =20 I've you're looking for the same function as in InsightII to adjust = hydrogens according to pH, I did not find one. However, this should not = be too difficult to script and maybe CCG already has one. You can look = at their site (SVL exchange) or directly contact support. =20 APM ________________________________ From: Computational Chemistry List on behalf of SANDEEP KUMAR Sent: Thu 6/30/2005 11:29 AM To: chemistry * ccl.net Subject: CCL:Help with MOE Hello: I was wondering if there is a simple way to set the pH for a = protein-ligand complex in MOE (Molecular Operations Environment from = CCG) for the purpose of molecular electrostatics and simulations = calculations.=20 Any input shall be greatly appreciated. Yours sincerely, Sandeep Kumar ------------------------------------------------------------------- Dr. Sandeep Kumar, Associate Research Scientist, Johns Hopkins University Department of Biology, 106 Mudd Hall, 3400 N. Charles Street, Baltimore, MD 21218, USA. Phone: 410-516-8433, Email: kumarsan * jhu.edu. URL: http://myprofile.cos.com/Kumarsan. or https://jshare.johnshopkins.edu/skumar23/public_html/ -=3D This is automatically added to each message by the mailing script = =3D- To send e-mail to subscribers of CCL put the string CCL: on your = Subject: line and send your message to: CHEMISTRY * ccl.net Send your subscription/unsubscription requests to: = CHEMISTRY-REQUEST * ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ ------_=_NextPart_001_01C57EB7.A864C63E--