From owner-chemistry@ccl.net Thu Feb 23 01:29:00 2012 From: "Olasunkanmi Lukman Olawale walecomuk%x%yahoo.co.uk" To: CCL Subject: CCL: Log P octanaol/water Message-Id: <-46359-120223012207-31225-omMNU/7CpX3k1U6maIpVcQ!^!server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="-1903442377-2051129379-1329978075=:86460" Date: Thu, 23 Feb 2012 06:21:15 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk..yahoo.co.uk] ---1903442377-2051129379-1329978075=:86460 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,=0AI like to know if it is possible to calculate Log P octanol/wat= er for a system using MOPAC alone (without any additional software).=0AThan= ks.=0A=0A=A0=0AOlasunkanmi Lukman Olawale=0A_______________________________= _=0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo Universit= y,=0AIle-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-80-6= 7161091=0A________________________________ ---1903442377-2051129379-1329978075=:86460 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear All,<= /span>

I like to know if it is possible to calculate Log P = octanol/water for a system using MOPAC alone (without any additional softwa= re).

Thanks.

<= span style=3D"color: rgb(0, 0, 127); font-weight: bold;">Olasunkanmi Lukman= Olawale

Current Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun State.
Nigeria.
=

+234-0-80-5240156= 4 Or +234-0-80-67161091

---1903442377-2051129379-1329978075=:86460-- From owner-chemistry@ccl.net Thu Feb 23 08:13:00 2012 From: "Gerhard Goldbeck gerhard::goldbeck-consulting.com" To: CCL Subject: CCL: Optimisation workshop, 2 April at UCL Message-Id: <-46360-120223062533-9354-nSm+/52qiA90CcvPXMGZ8Q!=!server.ccl.net> X-Original-From: "Gerhard Goldbeck" Date: Thu, 23 Feb 2012 06:25:32 -0500 Sent to CCL by: "Gerhard Goldbeck" [gerhard]![goldbeck-consulting.com] UCL is kindly hosting a workshop on Multi-disciplinary integration and optimisation in science and engineering on 2 April in London, see Presentations include: Introduction to multi-disciplinary integration and multi-objective optimisation (Danilo Di Stefano, Esteco) Multi-objective design of drug-like molecules (Prof Val Gillet) Automatic evolution of mutants for biocatalysis design (EU IRENE project) Structure prediction and optimisation in solid state (Prof Richard Catlow) Registration is free at http://optimisation.eventbrite.co.uk/ Hope to see you there! Gerhard Goldbeck Consulting Ltd www.goldbeck-consulting.com From owner-chemistry@ccl.net Thu Feb 23 16:33:01 2012 From: "Reza Shojaei shojaei81.:.gmail.com" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46361-120223162054-13978-JS9b6Y1Q5T3Q76NulgrzjQ-#-server.ccl.net> X-Original-From: " Reza Shojaei" Date: Thu, 23 Feb 2012 16:20:52 -0500 Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] Dear all, I do single point calculations on Biphenyl by Gaussian 09 using HPC but I have encountered with serious problems and all my attempts failed and I get g09/l508.exe and g09/l502.exe error messages. I have tried different keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and scf=qc, but none of them succeed. does someone have any Idea to overcome this problem. your suggestions are highly appreciated.the input file is : %nproc=8 %mem=8gb # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc Biphenyl twisted b3lyp mometum distribution 0 1 C 0.000000 0.000000 0.723101 C 0.000000 0.000000 -0.723101 C -0.158093 1.217136 1.466542 C -0.158093 -1.217136 -1.466542 C 0.158093 -1.217136 1.466542 C 0.158093 1.217136 -1.466542 C -0.166057 1.211550 2.847549 C 0.166057 -1.211550 2.847549 C -0.166057 -1.211550 -2.847549 C 0.166057 1.211550 -2.847549 C 0.000000 0.000000 3.549464 C 0.000000 0.000000 -3.549464 H -0.309412 2.160499 0.944666 H 0.309412 -2.160499 0.944666 H -0.309412 -2.160499 -0.944666 H 0.309412 2.160499 -0.944666 H -0.304449 2.143962 3.396690 H -0.304449 -2.143962 -3.396690 H 0.304449 2.143962 -3.396690 H 0.304449 -2.143962 3.396690 H 0.000000 0.000000 4.641585 H 0.000000 0.000000 -4.641585 Reza From owner-chemistry@ccl.net Thu Feb 23 21:40:00 2012 From: "Dr. Vitaly V. Chaban vvchaban**gmail.com" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46362-120223180042-22734-+aERVdFRz22jSjpso8EpKQ||server.ccl.net> X-Original-From: "Dr. Vitaly V. Chaban" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 23 Feb 2012 17:59:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban]^[gmail.com] I suppose there should be more specific descriprion of your problem(s) than just "g09/l508.exe and g09/l502.exe". -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA On Thu, Feb 23, 2012 at 4:20 PM, Reza Shojaei shojaei81.:.gmail.com wrote: > > Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] > Dear all, > > I do single point calculations on Biphenyl by Gaussian 09 using HPC but I > have encountered with serious problems and all my attempts failed and I get > g09/l508.exe and g09/l502.exe error messages. I have tried different > keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and > scf=qc, but none of them succeed. does someone have any Idea to overcome this > problem. your suggestions are highly appreciated.the input file is : > > %nproc=8 > %mem=8gb > # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc > > Biphenyl twisted b3lyp mometum distribution > > 0 1 > C 0.000000 0.000000 0.723101 > C 0.000000 0.000000 -0.723101 > C -0.158093 1.217136 1.466542 > C -0.158093 -1.217136 -1.466542 > C 0.158093 -1.217136 1.466542 > C 0.158093 1.217136 -1.466542 > C -0.166057 1.211550 2.847549 > C 0.166057 -1.211550 2.847549 > C -0.166057 -1.211550 -2.847549 > C 0.166057 1.211550 -2.847549 > C 0.000000 0.000000 3.549464 > C 0.000000 0.000000 -3.549464 > H -0.309412 2.160499 0.944666 > H 0.309412 -2.160499 0.944666 > H -0.309412 -2.160499 -0.944666 > H 0.309412 2.160499 -0.944666 > H -0.304449 2.143962 3.396690 > H -0.304449 -2.143962 -3.396690 > H 0.304449 2.143962 -3.396690 > H 0.304449 -2.143962 3.396690 > H 0.000000 0.000000 4.641585 > H 0.000000 0.000000 -4.641585 > > > Reza> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/chemistry/sub_unsub.shtml> http://www.ccl.net/spammers.txt> From owner-chemistry@ccl.net Thu Feb 23 22:15:00 2012 From: "Wendy Warr wendy^warr.com" To: CCL Subject: CCL: Cheminformatics report Message-Id: <-46363-120223181614-3611-BiJGotax6xcBSVJ6/MNUHg:-:server.ccl.net> X-Original-From: "Wendy Warr" Date: Thu, 23 Feb 2012 18:16:12 -0500 Sent to CCL by: "Wendy Warr" [wendy{=}warr.com] Chemical Information and Computation 2011, Number Two 242nd ACS National Meeting and Exposition: Denver, CO, August 28 September 1, 2011 Out next week, our 38th ACS report has transcripts of papers on cheminformatics aspects of HTS chemistry in mobile spaces cheminformatics, general o validating structures on the Internet, RInChI, merging in-house databases, and more Herman Skolnik Award to Sandy Lawson o change as it impacts publishers o collaboration in the cloud and open data o data and change in libraries o generating pharmacologically relevant leads that target disease o knowledge capture and retrieval in medicinal chemistry o capturing and reusing data o challenges and opportunities in preserving the scientific record two papers from the German conference on cheminformatics o computer-aided development candidate design; understanding the solid form o advanced mining and searching of generic structures. plus six months' worth of news from 80 companies. Contents list and order form at http://www.warr.com. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy|-|warr.com http://www.warr.com