From owner-chemistry@ccl.net Sun Oct 1 14:21:00 2006 From: "Wayne Steinmetz WES04747,pomona.edu" To: CCL Subject: CCL:G: Gaussian 03 Interface Message-Id: <-32680-060929152156-7008-yOZkG3mV2ruB3cwK00uDJA a server.ccl.net> X-Original-From: "Wayne Steinmetz" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 29 Sep 2006 11:43:42 -0700 MIME-Version: 1.0 Sent to CCL by: "Wayne Steinmetz" [WES04747##pomona.edu] If you want to analyze the results from the Gaussian calculation, consider SYBYL. SYBYL provides links to Gaussian. It sets up the job and fetches the results. SYBYL has many tools for the analysis of conformations. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-607-7726 Email: wsteinmetz^pomona.edu WWW: pages.pomona.edu/~wsteinmetz -----Original Message----- > From: owner-chemistry^ccl.net [mailto:owner-chemistry^ccl.net] Sent: Friday, September 29, 2006 10:37 AM To: Wayne Steinmetz Subject: CCL:G: Gaussian 03 Interface Sent to CCL by: "Andrew Slupe" [andrew.slupe##boisetechnology.org] I am currently trying to determine which program will serve as an interface for submitting jobs to Gaussian 03. Under consideration are Chem3D, HyperChem, GaussView, and Spartan. It is hoped that the interface program will be able to perform a 'good' conformational distribution analysis and provide initial semi-empirical gas-phase energy minimization calculations. It is also hoped that the interface program will be able to submit a structure to Gaussian for further optimization and solvation energy calculations. The end goal of the study is to investigate the theoretical partitioning behavior of a number of compounds in a multisolvent, mixed phase system using the solvation energy results from Gaussian 03. Any and all thoughts, suggestions, or opinions from the CCL community at large would be greatly appreciated. Thank you all very much for your time, Andrew Slupe Andrew.Slupe[#]boisetechnology.orghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------- This message has been scanned by Postini anti-virus software. From owner-chemistry@ccl.net Sun Oct 1 14:55:00 2006 From: "Wayne Steinmetz WES04747|a|pomona.edu" To: CCL Subject: CCL: Database for water-alkane partition coefficients? Message-Id: <-32681-061001142859-7975-QiPHl6i8lRhV5I1ZitH1pQ()server.ccl.net> X-Original-From: "Wayne Steinmetz" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 1 Oct 2006 11:28:27 -0700 MIME-Version: 1.0 Sent to CCL by: "Wayne Steinmetz" [WES04747]![pomona.edu] The best database is maintained by Al Leo of Biobyte (http://www.biobyte.com/ ). Al Leo is a collaborator with Corwin Hansch who developed the QSAR approach and showed the importance of partition coefficients. Al has developed the best program for estimating partition coefficients. The BioLoom software distributed by Biobyte includes a comprehensive database of critically evaluated experimental data. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-607-7726 Email: wsteinmetz _ pomona.edu WWW: pages.pomona.edu/~wsteinmetz -----Original Message----- > From: owner-chemistry _ ccl.net [mailto:owner-chemistry _ ccl.net] Sent: Friday, September 29, 2006 1:40 PM To: Wayne Steinmetz Subject: CCL: Database for water-alkane partition coefficients? Sent to CCL by: Guosheng Wu [wu_guosheng2002 : yahoo.com] Dear listers, I wonder if you know there is any database for experimental water-alkane partition coefficients. The quality and size(1000+ prefered) of the data is critical, and the alkane can be of any saturated hydrocarbons (such as hexadecane) as long as it's all the same alkane. > From some quick literature search, I only found several papers containing such data, but they are usually no more than a few hundred of molecules, and do not have electronical format of molecule files. Any information on literature or commerical package will be appreciated. Thanks a lot, Guosheng Wu __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------- This message has been scanned by Postini anti-virus software. From owner-chemistry@ccl.net Sun Oct 1 15:30:00 2006 From: "Jeff Nauss jnauss=-=accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for November Message-Id: <-32682-061001132136-18631-hr8+J145X8UKa9j46gT3lg|server.ccl.net> X-Original-From: Jeff Nauss Content-Type: multipart/alternative; boundary="=_alternative 0059E3EF882571FA_=" Date: Sun, 1 Oct 2006 09:24:02 -0700 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss#,#accelrys.com] This is a multipart message in MIME format. --=_alternative 0059E3EF882571FA_= Content-Type: text/plain; charset="US-ASCII" Accelrys Inc. are holding the following training workshops during November 2006. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $500 per day for all customers. For the on-line presentations, the price is $175 per three hour session for all customers. SAN DIEGO, CA, USA Introduction to Quantum Mechanics Modeling 7 - 8 Nov Introduction to Nanomaterials Modeling 9 - 10 Nov Introduction to Polymer Modeling 13 - 14 Nov Introduction to Crystal Structure Modeling 15 - 16 Nov BURLINGTON, MA, USA Structure-Based Design in Discovery Studio 14 Nov Protein Modeling in Discovery Studio 15 Nov Simulation in Discovery Studio 16 Nov ONLINE TRAINING Introduction to MS Modeling 2 Nov (4pm GMT) Introduction to Discovery Studio 6 Nov (9am PST) Introduction to Discovery Studio 7 Nov (9am GMT) Solvation Models in CHARMm 10 Nov (7am PST) Further details can be found on our website at http://www.accelrys.com/training/general/calendar.html and http://www.accelrys.com/training/general/calendar_online.html Questions regarding scheduling and content should be directed to workshops(_)accelrys.com. -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121-4779 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training --=_alternative 0059E3EF882571FA_= Content-Type: text/html; charset="US-ASCII"
Accelrys Inc. are holding the following training workshops during November 2006.  These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals.

Costs for the scheduled workshops are $500 per day for all customers.  For the on-line presentations, the price is $175 per three hour session for all customers.

SAN DIEGO, CA, USA

Introduction to Quantum Mechanics Modeling     7 - 8 Nov
Introduction to Nanomaterials Modeling         9 - 10 Nov
Introduction to Polymer Modeling              13 - 14 Nov
Introduction to Crystal Structure Modeling    15 - 16 Nov

BURLINGTON, MA, USA

Structure-Based Design in Discovery Studio     14 Nov
Protein Modeling in Discovery Studio           15 Nov
Simulation in Discovery Studio                 16 Nov

ONLINE TRAINING

Introduction to MS Modeling          2 Nov (4pm GMT)
Introduction to Discovery Studio     6 Nov (9am PST)
Introduction to Discovery Studio     7 Nov (9am GMT)
Solvation Models in CHARMm          10 Nov (7am PST)

Further details can be found on our website at http://www.accelrys.com/training/general/calendar.html
and http://www.accelrys.com/training/general/calendar_online.html

Questions regarding scheduling and content should be directed to workshops(_)accelrys.com.

--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist
Accelrys
10188 Telesis Court, Suite 100
San Diego, CA 92121-4779

Phone: +1-858-799-5555
Fax: +1-858-799-5100
http://www.accelrys.com/training
 --=_alternative 0059E3EF882571FA_=-- From owner-chemistry@ccl.net Sun Oct 1 18:02:00 2006 From: "Allen Richon abrichon,molsol.com" To: CCL Subject: CCL: Comp versus other disciplines Message-Id: <-32683-061001152659-18794-g1+awv9xGYHVSQVScouMSA+*+server.ccl.net> X-Original-From: "Allen Richon" Date: Sun, 1 Oct 2006 15:26:59 -0400 Sent to CCL by: "Allen Richon" [abrichon ~ molsol.com] Hi: Would anyone who has left comp to pursue another discipline please drop me an email. I would like to have a chance to talk with you. With best regards, Allen <----------------------------------------------------> Allen B. Richon, Ph.D. Molecular Solutions, Inc. 1116 Miller Mountain Road, Suite A Saluda, NC 28773 Tel: 828-859-5038 http://www.molsol.com From owner-chemistry@ccl.net Sun Oct 1 18:37:01 2006 From: "Allen Richon abrichon..netsci.org" To: CCL Subject: CCL: Comp versus other disciplines Message-Id: <-32684-061001153038-20264-PfkhTbAtwIz5NqbE9j6DVw,+,server.ccl.net> X-Original-From: "Allen Richon" Date: Sun, 1 Oct 2006 15:30:38 -0400 Sent to CCL by: "Allen Richon" [abrichon%netsci.org] Hi: Would anyone who has left comp to pursue another discipline please drop me an email. I would like to have a chance to talk with you. With best regards, Allen <-----------------------------------------------------> Allen B. Richon, Ph.D. Network Science 1116 Miller Mountain Road, Suite B Saluda, NC 28773 Tel: 828-859-5038 Website: http://www.netsci.org