From owner-chemistry@ccl.net Thu Jun 25 00:09:01 2009 From: "Kamalakar Jadhav kjadhav-.-vlifesciences.com" To: CCL Subject: CCL: QSAR Message-Id: <-39606-090625000308-23587-7g0sJY/SmDgupaJ2xVOi2Q=server.ccl.net> X-Original-From: Kamalakar Jadhav Content-Type: multipart/alternative; boundary="------------070107000805050606060206" Date: Thu, 25 Jun 2009 09:24:39 +0530 MIME-Version: 1.0 Sent to CCL by: Kamalakar Jadhav [kjadhav*|*vlifesciences.com] This is a multi-part message in MIME format. --------------070107000805050606060206 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi You can have a look at QSARPro http://www.vlifesciences.com/products/QSARPro/qsar_pro.htm It is very advanced QSAR software. But it is not free, you can try out evaluation version. Best Regards, Kamalakar Alcides Simao alsimao*|*gmail.com wrote: > Hello All! > > I would like to ask you to point me out to some (preferably free) QSAR > software and relevant QSAR literature! > > Best, > > Alcides > ------------------------------------------------------------------------ > > > Internal Virus Database is out of date. > Checked by AVG - www.avg.com > Version: 8.5.329 / Virus Database: 270.12.20/2100 - Release Date: 05/06/09 06:04:00 > > --------------070107000805050606060206 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi
You can have a look at QSARPro
http://www.vlifesciences.com/products/QSARPro/qsar_pro.htm
It is very advanced QSAR software. But it is not free, you can try out evaluation version.

Best Regards,
Kamalakar

Untitled Document

Alcides Simao alsimao*|*gmail.com wrote:

Hello All!

I would like to ask you to point me out to some (preferably free) QSAR software and relevant QSAR literature!

Best,

Alcides
Internal Virus Database is out of date.
Checked by AVG - www.avg.com 
Version: 8.5.329 / Virus Database: 270.12.20/2100 - Release Date: 05/06/09 06:04:00

  

--------------070107000805050606060206-- From owner-chemistry@ccl.net Thu Jun 25 07:21:01 2009 From: "Tapani Kinnunen takinnun=-=csc.fi" To: CCL Subject: CCL: ANNOUNCE: SOMA2 1.2 Sodium Released Message-Id: <-39607-090625071629-2897-/qjuxz438JHSL5SdDog6YQ|a|server.ccl.net> X-Original-From: "Tapani Kinnunen" Date: Thu, 25 Jun 2009 07:16:25 -0400 Sent to CCL by: "Tapani Kinnunen" [takinnun++csc.fi] SOMA2 is a WWW browser operated molecular modelling workflow environment. SOMA2 has been developed at CSC - IT Center for Science Ltd. SOMA2 1.2 Sodium was released on 1st of Jun 2009. SOMA2 Software is distributed under the terms of GNU General Public License, version 2. The source code package, documentation, etc. are available from: http://www.csc.fi/soma Version 1.2 Sodium contains new features, improvements and bugfixes, direct link to release notes: http://www.csc.fi/english/pages/soma/downloads/soma2/CHANGES.txt/view Also a demo installation of SOMA2 1.2 Sodium is available. This demo is a limited features installation where basic functionality of SOMA2 can be tried out. The demo requires no authentication and it is available from: http://soma2demo.csc.fi SOMA2 offers a full scale modelling environment from inputting molecular data to analysis of the results. The system can make use of scientific applications installed in the computing system. The SOMA2 environment enables an easy configuring of the scientific applications via a web form. The scientific applications can also be combined into an application workflow where several applications are automatically executed one after another. SOMA2 contains a modular framework for integrating and executing programs which makes the system easy to be adapted into the local computing infrastructure. Regards, Tapani Kinnunen CSC - IT Center for Science Ltd. P.O.BOX 405, FI-02101 Espoo, Finland http://www.csc.fi From owner-chemistry@ccl.net Thu Jun 25 08:10:02 2009 From: "rocky walden rocky.walden19%%gmail.com" To: CCL Subject: CCL: I am planning to learn Guassian Message-Id: <-39608-090625041949-3091-FDAHXLtQDd1FvdKyLJQ18A++server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=001636417dc136dbe8046d271630 Date: Thu, 25 Jun 2009 12:52:30 +0530 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19#,#gmail.com] --001636417dc136dbe8046d271630 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi All, I am planning to learn Guassian, Can any one suggest me the best way like( getting tutorial,downloading free guassian software ,installing tutorial,etc.,)i am very much new to Computational chemistry. Your help is much appreciated. Thanks Rocky --001636417dc136dbe8046d271630 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi All,

I am planning to learn Guassian, Can any one suggest me the best way l= ike( getting tutorial,downloading free guassian software ,installing tutori= al,etc.,)i am very much new to Computational chemistry.

=A0

Your help is much appreciated.

=A0

=A0

Thanks

Rocky

=A0

=A0

--001636417dc136dbe8046d271630-- From owner-chemistry@ccl.net Thu Jun 25 09:10:01 2009 From: "rocky walden rocky.walden19-$-gmail.com" To: CCL Subject: CCL: Need information about learning Guassian Message-Id: <-39609-090625090658-29173-rOxrzsTLA1ASJJBsICDXwA_+_server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=001636417dc1bb3390046d2bcd34 Date: Thu, 25 Jun 2009 18:30:09 +0530 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19]|[gmail.com] --001636417dc1bb3390046d2bcd34 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear All, I am very much new to computational chemistry, i need the complete details on Guassian (downloading free guassian,tutorials comprising user manual,installation notes,system requirements. Your help is much appreciated. Thanks Rocky --001636417dc1bb3390046d2bcd34 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear All,

I am very much new to computational chemistry, i need the complete details on Guassian (downloading free guassian,tutorials comprising user manual,installation notes,system requirements.

Your help is much appreciated.

Thanks
Rocky
--001636417dc1bb3390046d2bcd34-- From owner-chemistry@ccl.net Thu Jun 25 09:45:00 2009 From: "rocky walden rocky.walden19*_*gmail.com" To: CCL Subject: CCL: Facing problems with MOPAC 2009 at RUNTIME Message-Id: <-39610-090625090643-29110-fSLQTAUCYIujRnwqltiDHQ|-|server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=001636457498879a0f046d2be4af Date: Thu, 25 Jun 2009 18:36:31 +0530 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19(~)gmail.com] --001636457498879a0f046d2be4af Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, I have downloaded MOPAC and got a license form them for 365 days..and i installed it according to the instructions....but when i am trying to run it it says.... password not correct, the window gets terminated. Thanks Roky --001636457498879a0f046d2be4af Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi,
I have downloaded MOPAC and got a license form them for 365 days..and i installed it according to the instructions....but when i am trying to run it it says.... password not correct, the window gets terminated.

Thanks
Roky
--001636457498879a0f046d2be4af-- From owner-chemistry@ccl.net Thu Jun 25 10:20:01 2009 From: "Marco Cellanetti marco .. chimfarm.unipg.it" To: CCL Subject: CCL: MD ensemble Message-Id: <-39611-090625090056-26886-/jgHoIzzWk9UoKMjo01e8g*o*server.ccl.net> X-Original-From: "Marco Cellanetti" Date: Thu, 25 Jun 2009 09:00:52 -0400 Sent to CCL by: "Marco Cellanetti" [marco%%chimfarm.unipg.it] Dear all! I'm planning to perform a MD simulation of a biological system (protein+ligand). Can anyone tell me, according to which properties should I choose the correct ensemble? Any advises or bibliographic references are really appreciate! From owner-chemistry@ccl.net Thu Jun 25 10:55:01 2009 From: "Chido Mpamhanga cmpamhan+*+staffmail.ed.ac.uk" To: CCL Subject: CCL: International Collaboration by Scientists Culminates in Novel Ion Channels Database: IUPHAR-db Message-Id: <-39612-090625091631-626-WzIHBWosNj3dJKlk+ONdFA-#-server.ccl.net> X-Original-From: Chido Mpamhanga Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 25 Jun 2009 13:35:00 +0100 MIME-Version: 1.0 Sent to CCL by: Chido Mpamhanga [cmpamhan(-)staffmail.ed.ac.uk] Dear collegues, I'm glad to bring your attention to the following press release on =20 behalf of IUPHAR. Please note the database can be accessed from =20 http://server.ccl.net/chemistry/links/data/index.shtml by clicking on =20 the IUPHAR Databases (links) ____________________________________________________________________________ Press Release Date: 25/06/2009 ____________________________________________________________________________ International Collaboration by Scientists Culminates in Novel Ion =20 Channels Database: An important resource consolidating understanding of the roles played =20 by Ion channels in drug action is now available for scientists and =20 students. ____________________________________________________________________________ The International Union of Basic and Clinical Pharmacology (IUPHAR) =20 announce the publication of a new ion channels database, covering both =20 the voltage-gated (VGIC) and ligand-gated (LGIC) ion channels. This represents a major addition to its existing mammalian receptor =20 database, which is freely available at http://www.iuphar-db.org/. The IUPHAR database, hosted by the Centre for Cardiovascular Science =20 at University of Edinburgh, is a carefully curated and authoritative =20 resource drawing together peer reviewed information about =20 pharmacological, chemical, genetic, functional and patho-physiological =20 properties of human, rat and mouse genes encoding in excess of 354 non =20 sensory G protein-coupled receptors (GPCRs) including orphan =20 receptors, 71 LGIC and 141 VGIC subunits. This set of genes is known to encompass a third of current drug =20 targets and a significant proportion of likely targets for the =20 development of future medicines. In keeping with the database?s tradition, many leading research =20 pharmacologists were closely involved in the data curation process, =20 with Professors William A. Catterall (University of Washington) and =20 George Gutman (University of California) taking leading roles for =20 VGICs and Professors John A. Peters (The University of Dundee) and =20 Richard Olsen (University of California, Los Angeles) for the LGICs. The IUPHAR database is a major online reference resource and =20 first-port-of-call for information about mammalian drug targets for =20 students and scientists throughout the world, attracting approximately =20 2500 unique visitors to its website each week from 130 countries. In this current release of receptor families, IUPHAR provides detailed =20 information for 8 VGIC and 3 LGIC families. Curation of the remaining =20 five ion channel gene families is underway. The ion channel database is now available at: http://www.iuphar-db.org/IC/ReceptorFamiliesForward. IUPHAR also remains committed to the ongoing update of the GPCR =20 database which has been publicly available since 2005. GPCR pages =20 updated in the current release are melanin-concentrating hormone, =20 estrogen and P2Y receptors. For further information, please contact the database curators: curators^^iuphar-db.org regards Chido curators^^iuphar-db.org --=20 The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. From owner-chemistry@ccl.net Thu Jun 25 11:31:00 2009 From: "Conley, Michael mconley#%#leadscope.com" To: CCL Subject: CCL: QSAR Message-Id: <-39613-090625091718-1447-DzBlHoqvt+P3281U3zTEAQ()server.ccl.net> X-Original-From: "Conley, Michael" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C9F58E.7CB720BE" Date: Thu, 25 Jun 2009 08:14:28 -0400 MIME-Version: 1.0 Sent to CCL by: "Conley, Michael" [mconley=leadscope.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C9F58E.7CB720BE Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Leadscope offers our FDA Model Applier (Toxicity QSAR Models). These are commercial models available in 8 different Suites. They can be licensed either via an annual unlimited license or pay-per-compound. The pay-per-compound is $100 per compound, per Suite. =20 Suites available include: =20 Rodent Carcinogenicity (6 models) Genetic Toxicity (20 models) Developmental (27 models) Reproductive (9 models) Neurotoxicity (3 models) Misc. Toxicity Endpoints (12 models) Human Adverse Hepatobiliary Effects (5 models) Human Adverse Urinary Tract Effects (6 models) =20 These models have been built by the FDA staff using proprietary and nonproprietary data. You can view more information regarding the Leadscope FDA QSAR Suites at www.leadscope.com/fda_model_appliers. Click on the name of the suite to view details regarding that suite. If you have questions contact us at info]-[leadscope.com.=20 =20 Mike Conley =20 ****************************** Michael Conley Leadscope, Inc. 1393 Dublin Road Columbus, Ohio 43215 614-675-3768 614-675-3732 fax www.leadscope.com =20 -----Original Message----- > From: owner-chemistry+mconley=3D=3Dleadscope.com]-[ccl.net [mailto:owner-chemistry+mconley=3D=3Dleadscope.com]-[ccl.net] On Behalf Of Alcides Simao alsimao*|*gmail.com Sent: Wednesday, June 24, 2009 10:51 AM To: Conley, Michael Subject: CCL: QSAR =20 Hello All! I would like to ask you to point me out to some (preferably free) QSAR software and relevant QSAR literature! Best, Alcides ------_=_NextPart_001_01C9F58E.7CB720BE Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Leadscope offers our FDA Model = Applier (Toxicity QSAR Models). These are commercial models available in 8 different Suites. They can be licensed either via an annual = unlimited license or pay-per-compound. The pay-per-compound is $100 per = compound, per Suite.

Suites available = include:

Rodent Carcinogenicity (6 = models)

Genetic Toxicity (20 = models)

Developmental (27 = models)

Reproductive (9 = models)

Neurotoxicity (3 = models)

Misc. Toxicity Endpoints (12 = models)

Human Adverse Hepatobiliary Effects = (5 models)

Human Adverse Urinary Tract Effects = (6 models)

These models have been built by the = FDA staff using proprietary and nonproprietary data. You can view more = information regarding the Leadscope FDA QSAR Suites at www.leadscope.com/fd= a_model_appliers. Click on the name of the suite to view details regarding that = suite. If you have questions contact us at info]-[leadscope.com.

Mike Conley

******************************

Michael Conley

Leadscope, Inc.

1393 Dublin Road

Columbus, Ohio = 43215

614-675-3768

614-675-3732 fax

www.leadscope.com

=

-----Original = Message-----
From: = owner-chemistry+mconley=3D=3Dleadscope.com]-[ccl.net [mailto:owner-chemistry+mconley=3D=3Dleadscope.com]-[ccl.net] On Behalf Of Alcides Simao alsimao*|*gmail.com
Sent: Wednesday, June 24, = 2009 10:51 AM
To: Conley, Michael
Subject: CCL: = QSAR

Hello All!

I would like to ask you to point me out to some (preferably free) QSAR = software and relevant QSAR literature!

Best,

Alcides

------_=_NextPart_001_01C9F58E.7CB720BE-- From owner-chemistry@ccl.net Thu Jun 25 12:04:00 2009 From: "andras.borosy|-|givaudan.com" To: CCL Subject: CCL: Application in idle time in a distributed Windows PC network (with 32 bit XPs)? Message-Id: <-39614-090625103606-11032-BD4hHRCAZ8uGtGeniPptCA.:.server.ccl.net> X-Original-From: andras.borosy . givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 004D2211C12575E0_=" Date: Thu, 25 Jun 2009 16:02:29 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy*givaudan.com This is a multipart message in MIME format. --=_alternative 004D2211C12575E0_= Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: base64 RGVhciBNci4gS2llZmZlciwNCg0KPiANCj4gPiBEbyB5b3Uga25vdyBhbiBhcHBsaWNhdGlvbiB3 aGljaCBpcyBjYXBhYmxlIHRvIGdlbmVyYXRlIENPU01PIGZpbGVzIA0KYW5kIA0KPiA+IGNhbiBi ZSBydW4gaW4gaWRsZSB0aW1lIGluIGEgZGlzdHJpYnV0ZWQgV2luZG93cyBQQyBuZXR3b3JrICh3 aXRoIDMyIA0KYml0IA0KPiA+IFhQcyk/DQo+IA0KPiBJIGFtIGRvaW5nIHRoaXMgb24gbGludXgg Y29tcHV0ZXJzIGJ1dCBhcw0KPiAtdGhlIFR1cmJvbW9sZSBiaW5hcnkgZm9yIHdpbmRvd3MgZXhp c3RzDQo+IC1CYXNoLCBQZXJsIGFuZCBQeXRob24gc2NyaXB0aW5nIGxhbmd1YWdlcyBhcmUgYXZh aWxhYmxlIHdpdGhpbiBjeWd3aW4NCj4gLW1hbnkgcXVldWVpbmcgbWFuYWdlciBleGlzdCBmb3Ig d2luZG93cyAoUEJTL3RvcnF1ZSBhdCBsZWFzdCkNCg0KSSB3b3VsZCB1c2Ugc2cgY2hlYXBlciB0 aGVuIFR1cmJvbW9sLiBMaWtlIFBDLUdBTUVTUy4NCj4gDQo+IFRoaXMgc2hvdWxkIGJlIHBvc3Np YmxlLiBJIGFtIGRvaW5nIHRoaXMgd2l0aCBNT1BBQyBhbmQgd2Ugbm90aWNlcyBhbg0KPiBhY2Nl bGVyYXRlZCDCq2RlYXRowrsgb2Ygc3RhbmRhcmQgZGVza3RvcCBjb21wdXRlciAobGlmZXRpbWUg c2hyaW5raW5nIHRvDQo+IDMgeWVhcnMsIG92ZXJoZWF0ZWQgaGFyZC1kaXNrcyBkaWVpbmcpDQoN CkkgaGF2ZSBkb25lIGl0IChub3QgdmVyeSBpbnRlbnNpdmVseSkgZm9yIDMgeWVhcnMsIHdpdGhv dXQgYW55IHByb2JsZW0uDQo+IA0KPiBOZXZlcnRoZWxlc3MsIG1haW50YWluaW5nIGNyYXBweSB3 aW5YUCBjb21wdXRlciBpcyB0aGUgaGVsbCwgZ28gZm9yIGENCj4gZHVhbC1xdWFkQ1BVIGF0IDEw MDDigqwgeW91IHdpbGwgZ2V0IG1vcmUgb3V0IG9mIGl0Lg0KDQpPdXIgSVQgZGVwIGlzIG1haW50 YWluaW5nIFdpblhQIGNvbXB1dGVycy4NCg0KQmVzdCByZWdhcmRzLA0KDQo+IGh0dHA6Ly93d3cu dGVycmUtYWRlbGllLm9yZw0KDQpBbHNhc2lhbiBqb2tlcyBhcmUgbmljZSBpbiB5b3VyIGhvbWVw YWdlLg0KDQoNCg0KDQo= --=_alternative 004D2211C12575E0_= Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 DQo8YnI+DQo8YnI+PHR0Pjxmb250IHNpemU9Mj5EZWFyIE1yLiBLaWVmZmVyLDwvZm9udD48L3R0 Pg0KPGJyPjx0dD48Zm9udCBzaXplPTI+PGJyPg0KJmd0OyA8YnI+DQomZ3Q7ICZndDsgRG8geW91 IGtub3cgYW4gYXBwbGljYXRpb24gd2hpY2ggaXMgY2FwYWJsZSB0byBnZW5lcmF0ZSBDT1NNTw0K ZmlsZXMgYW5kIDxicj4NCiZndDsgJmd0OyBjYW4gYmUgcnVuIGluIGlkbGUgdGltZSBpbiBhIGRp c3RyaWJ1dGVkIFdpbmRvd3MgUEMgbmV0d29yayAod2l0aA0KMzIgYml0IDxicj4NCiZndDsgJmd0 OyBYUHMpPzxicj4NCiZndDsgPGJyPg0KJmd0OyBJIGFtIGRvaW5nIHRoaXMgb24gbGludXggY29t cHV0ZXJzIGJ1dCBhczxicj4NCiZndDsgLXRoZSBUdXJib21vbGUgYmluYXJ5IGZvciB3aW5kb3dz IGV4aXN0czxicj4NCiZndDsgLUJhc2gsIFBlcmwgYW5kIFB5dGhvbiBzY3JpcHRpbmcgbGFuZ3Vh Z2VzIGFyZSBhdmFpbGFibGUgd2l0aGluIGN5Z3dpbjxicj4NCiZndDsgLW1hbnkgcXVldWVpbmcg bWFuYWdlciBleGlzdCBmb3Igd2luZG93cyAoUEJTL3RvcnF1ZSBhdCBsZWFzdCk8L2ZvbnQ+PC90 dD4NCjxicj4NCjxicj48dHQ+PGZvbnQgc2l6ZT0yPkkgd291bGQgdXNlIHNnIGNoZWFwZXIgdGhl biBUdXJib21vbC4gTGlrZSBQQy1HQU1FU1MuPGJyPg0KJmd0OyA8YnI+DQomZ3Q7IFRoaXMgc2hv dWxkIGJlIHBvc3NpYmxlLiBJIGFtIGRvaW5nIHRoaXMgd2l0aCBNT1BBQyBhbmQgd2Ugbm90aWNl cw0KYW48YnI+DQomZ3Q7IGFjY2VsZXJhdGVkIMKrZGVhdGjCuyBvZiBzdGFuZGFyZCBkZXNrdG9w IGNvbXB1dGVyIChsaWZldGltZSBzaHJpbmtpbmcNCnRvPGJyPg0KJmd0OyAzIHllYXJzLCBvdmVy aGVhdGVkIGhhcmQtZGlza3MgZGllaW5nKTwvZm9udD48L3R0Pg0KPGJyPg0KPGJyPjx0dD48Zm9u dCBzaXplPTI+SSBoYXZlIGRvbmUgaXQgKG5vdCB2ZXJ5IGludGVuc2l2ZWx5KSBmb3IgMyB5ZWFy cywNCndpdGhvdXQgYW55IHByb2JsZW0uPGJyPg0KJmd0OyA8YnI+DQomZ3Q7IE5ldmVydGhlbGVz cywgbWFpbnRhaW5pbmcgY3JhcHB5IHdpblhQIGNvbXB1dGVyIGlzIHRoZSBoZWxsLCBnbyBmb3IN CmE8YnI+DQomZ3Q7IGR1YWwtcXVhZENQVSBhdCAxMDAw4oKsIHlvdSB3aWxsIGdldCBtb3JlIG91 dCBvZiBpdC48L2ZvbnQ+PC90dD4NCjxicj4NCjxicj48dHQ+PGZvbnQgc2l6ZT0yPk91ciBJVCBk ZXAgaXMgbWFpbnRhaW5pbmcgV2luWFAgY29tcHV0ZXJzLjwvZm9udD48L3R0Pg0KPGJyPg0KPGJy Pjx0dD48Zm9udCBzaXplPTI+QmVzdCByZWdhcmRzLDwvZm9udD48L3R0Pg0KPGJyPjx0dD48Zm9u dCBzaXplPTI+PGJyPg0KJmd0OyBodHRwOi8vd3d3LnRlcnJlLWFkZWxpZS5vcmc8L2ZvbnQ+PC90 dD4NCjxicj4NCjxicj48dHQ+PGZvbnQgc2l6ZT0yPkFsc2FzaWFuIGpva2VzIGFyZSBuaWNlIGlu IHlvdXIgaG9tZXBhZ2UuPC9mb250PjwvdHQ+DQo8YnI+DQo8YnI+PHR0Pjxmb250IHNpemU9Mj48 YnI+DQo8L2ZvbnQ+PC90dD4NCjxicj4NCg== --=_alternative 004D2211C12575E0_=-- From owner-chemistry@ccl.net Thu Jun 25 12:42:01 2009 From: "Raymond C. Fort Jr. rcfort(~)maine.edu" To: CCL Subject: CCL:G: Need information about learning Guassian Message-Id: <-39615-090625110418-32351-jHTzCSFHZ8ys4bEkCZBC+g^server.ccl.net> X-Original-From: "Raymond C. Fort Jr." Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Thu, 25 Jun 2009 10:14:38 -0400 Mime-Version: 1.0 Sent to CCL by: "Raymond C. Fort Jr." [rcfort~!~maine.edu] At 09:00 AM 6/25/2009, you wrote: >Dear All, > >I am very much new to computational chemistry, i need the complete >details on Guassian (downloading free guassian,tutorials comprising >user manual,installation notes,system requirements. > >Your help is much appreciated. > > >Thanks >RockyWhy don't you try the Gaussian web site: www.gaussian.com Professor Ray Fort Jr. rcfort-,-maine.edu Department of Chemistry chemistry.umeche.maine.edu/fort.html University of Maine Voice: (207)-581-1180 Orono, ME 04469 FAX: (207)-581-1191 Computer modeling of organic and biomolecules; chemistry of lignin and cellulose From owner-chemistry@ccl.net Thu Jun 25 13:14:01 2009 From: "Jose Alberto Fernandes jafernandes^-^ua.pt" To: CCL Subject: CCL:G: I am planning to learn Guassian Message-Id: <-39616-090625114756-1430-TW8n5tYSVirULjlvc+WWDA..server.ccl.net> X-Original-From: "Jose Alberto Fernandes" Date: Thu, 25 Jun 2009 11:47:52 -0400 Sent to CCL by: "Jose Alberto Fernandes" [jafernandes/a\ua.pt] Hi Rocky There will be a Gaussian Workshop next month in Germany (http://www.gaussian.com/g_ws/ulm_09.htm) maybe you can apply to attend it. If you can't go there's the Gaussian user reference here:http://www.gaussian.com/g_tech/g_ur/g09help.htm. Best regards Jose > "rocky walden rocky.walden19%%gmail.com" wrote: > > Sent to CCL by: rocky walden [rocky.walden19#,#gmail.com] > --001636417dc136dbe8046d271630 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > > Hi All, > I am planning to learn Guassian, Can any one suggest me the best way like( > getting tutorial,downloading free guassian software ,installing > tutorial,etc.,)i am very much new to Computational chemistry. > > Your help is much appreciated. > > > Thanks > Rocky > > --001636417dc136dbe8046d271630 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > >

Hi All,

>

I am planning to learn Guassian, Can any one suggest me the best way l= > ike( getting tutorial,downloading free guassian software ,installing tutori= > al,etc.,)i am very much new to Computational chemistry.

>

=A0

>

Your help is much appreciated.

>

=A0

>

=A0

>

Thanks

>

Rocky

>

=A0

>

=A0

> > --001636417dc136dbe8046d271630-- > > From owner-chemistry@ccl.net Thu Jun 25 13:49:00 2009 From: "Thomas Patko tpatko=-=gmail.com" To: CCL Subject: CCL:G: Need information about learning Guassian Message-Id: <-39617-090625120825-16871-cMEl05BNbEglTkPpjWeE3g^-^server.ccl.net> X-Original-From: Thomas Patko Content-Type: multipart/alternative; boundary=001636ed6a119781f7046d2df918 Date: Thu, 25 Jun 2009 08:35:35 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Patko [tpatko _ gmail.com] --001636ed6a119781f7046d2df918 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Rocky: Gaussian is not a free but rather a commercial program. If you give some better sense of the systems that you wish to model, perhaps some free of charge computational chemistry programs can be recommended for you that would be suitable for your research. If you give some ideas on what kind of computer resources you may have (hardware, OS,...etc) that would also be helpful. Cheers, Thomas On Thu, Jun 25, 2009 at 6:00 AM, rocky walden rocky.walden19-$-gmail.com < owner-chemistry/./ccl.net> wrote: > Dear All, > > I am very much new to computational chemistry, i need the complete details > on Guassian (downloading free guassian,tutorials comprising user > manual,installation notes,system requirements. > > Your help is much appreciated. > > > Thanks > Rocky > --001636ed6a119781f7046d2df918 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Rocky:

Gaussian is not a free but rather a commercial program.= =A0 If you give some better sense of the systems that you wish to model, pe= rhaps some free of charge computational chemistry programs can be recommend= ed for you that would be suitable for your research.=A0 If you give some id= eas on what kind of computer resources you may have (hardware, OS,...etc) t= hat would also be helpful.

Cheers,

Thomas

On Thu, Jun 25,= 2009 at 6:00 AM, rocky walden rocky.walden19-$-gmail.com <owner-chemistry/./ccl.net> wrote:

Dear All,

= I am very much new to computational chemistry, i need the complete details = on Guassian (downloading free guassian,tutorials comprising user manual,ins= tallation notes,system requirements.

Your help is much appreciated.

Thanks
Rocky

--001636ed6a119781f7046d2df918-- From owner-chemistry@ccl.net Thu Jun 25 15:11:00 2009 From: "Robert Hinde rhinde-$-utk.edu" To: CCL Subject: CCL:G: Gaussian W03 DN error message Message-Id: <-39618-090625150849-12335-j8LhIwsaWJR8Ye3vxRJRdg[#]server.ccl.net> X-Original-From: "Robert Hinde" Date: Thu, 25 Jun 2009 15:08:46 -0400 Sent to CCL by: "Robert Hinde" [rhinde-,-utk.edu] A HF/3-21G test run terminates with the following error message before doing anything more than printing out the coordinates and distance matrix. A Google search for this error messages has been in vain. Does anyone know what Gaussian is trying to tell me? DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202.exe at Thu Jun 25 14:54:30 2009. Robert Hinde rhinde||utk.edu From owner-chemistry@ccl.net Thu Jun 25 16:06:00 2009 From: "Close, David M. CLOSED_+_mail.etsu.edu" To: CCL Subject: CCL:G: Gaussian W03 DN error message Message-Id: <-39619-090625160447-7528-bTXbk1GmsQF8sskol5MgtA*server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Thu, 25 Jun 2009 16:04:30 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED|-|mail.etsu.edu] Robert: I can't tell what the problem is without seeing the input file. But L202 has to do with reorienting the molecule and calculating symmetry. I would begin by looking at the distance matrix you have. Maybe there was a typo in the geometry input. Is there an atom way out position, etc? Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu .. ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu .. ccl.net] On Behalf Of = Robert Hinde rhinde-$-utk.edu Sent: Thursday, June 25, 2009 3:09 PM To: Close, David M. Subject: CCL:G: Gaussian W03 DN error message Sent to CCL by: "Robert Hinde" [rhinde-,-utk.edu] A HF/3-21G test run terminates with the following error message before doing anything more than printing out the coordinates and distance matrix. A Google search for this error messages has been in vain. Does anyone know what Gaussian is trying to tell me? DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202.exe at Thu Jun 25 14:54:30 2009. Robert Hinde rhinde+*+utk.edu -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jun 25 23:08:00 2009 From: "Mr. Wang Long mr.wang.long{=}gmail.com" To: CCL Subject: CCL:G: Need information about learning Guassian Message-Id: <-39620-090625123008-3823-JI6DCzwwkaYGHQtbv9P1ag*o*server.ccl.net> X-Original-From: "Mr. Wang Long" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 25 Jun 2009 23:34:24 +0800 MIME-Version: 1.0 Sent to CCL by: "Mr. Wang Long" [mr.wang.long*_*gmail.com] On Thu, Jun 25, 2009 at 21:00, rocky walden rocky.walden19-$-gmail.com wrote: > Dear All, > > I am very much new to computational chemistry, i need the complete details > on Guassian (downloading free guassian,tutorials comprising user > manual,installation notes,system requirements. > > Your help is much appreciated. > > > Thanks > Rocky > Hi, As far as I know, there is no "free gaussian" to download. however you can read and download the free user manual on http://gaussian.com/ -> tech support, where you may find all the documentations you listed in this email. Wang Long