From owner-chemistry@ccl.net Fri Jun 6 03:41:01 2008 From: "James Robinson James.Robinson _ prosonix.co.uk" To: CCL Subject: CCL: MOE database Message-Id: <-37101-080605124227-20041-LQoVmJ5b9DZxez7mGkUSXw[*]server.ccl.net> X-Original-From: "James Robinson" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C8C726.CB805FE6" Date: Thu, 5 Jun 2008 17:11:21 +0100 MIME-Version: 1.0 Sent to CCL by: "James Robinson" [James.Robinson(a)prosonix.co.uk] This is a multi-part message in MIME format. ------_=_NextPart_001_01C8C726.CB805FE6 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi Sadia, =20 Check that your SDF file has $$$$ as separators between records and = sometimes chemdraw puts silly FONT information into fields that contain = { , &, $, % and =A3 characters symbols when there are failures to read = the field information. It is unlikely to be a problem with MOE, most = likely to do with ChemDraw or similar.=20 =20 Dr James J Robinson Senior Scientist Prosonix Ltd Magdalen Centre Robert Robinson Avenue Oxford Science Park Oxford, Oxon. OX4 4GA, UK. +44(0) 1865 784243 http://www.prosonix.co.uk =20 =20 P Please consider the environment - do you really need to print this = email? =20 Prosonix Limited registered office is One London Wall, London, EC2Y 5AB, = United Kingdom. Registered in England and Wales, number 5679156. *************************************************************************= ******************* Any opinions expressed in this email are those of the individual and not = necessarily the Company. This email and any files transmitted with it, = including replies and forwarded copies (which may contain alterations) = subsequently transmitted from the Company, are confidential and solely = for the use of the intended recipient. If you are not the intended = recipient or the person responsible for delivering to the intended = recipient, be advised that you have received this email in error and = that any use is strictly prohibited. *************************************************************************= ******************* =20 =20 ________________________________ > From: owner-chemistry],[ccl.net [mailto:owner-chemistry],[ccl.net]=20 Sent: 05 June 2008 06:58 To: James Robinson Subject: CCL: MOE database =20 Dear Sadia, I assume that your SDF file has some problem . = Check where MOE terminate by the means of format . Usually MOE gives = this kind of error when the format is improper .=20 Prashant On Thu, Jun 5, 2008 at 9:07 AM, sadia khan Sidique sadiabio##yahoo.com = wrote: Sent to CCL by: "sadia khan Sidique" [sadiabio::yahoo.com] Dear All, As I import SDF data of chemfinder to MOE by import option its not = importing all data and giving error in the mid with this dialogue(tr: = vector of wrong lenght. I will be thankfull to know how to fix this problem. Thanks, Sadia

Hi = Sadia,

 

Check that your SDF file has $$$$ = as separators between records and sometimes chemdraw puts silly FONT = information into fields that contain { , &, $, % and =A3 characters symbols when = there are failures to read the field information. It is unlikely to be a = problem with MOE, most likely to do with ChemDraw or similar. =

 

Dr James J = Robinson

Senior = Scientist

Prosonix = Ltd

Magdalen = Centre

Robert Robinson = Avenue

Oxford Science = Park

Oxford, Oxon.

OX4 4GA, = UK.

+44(0) 1865 = 784243

http://www.prosonix.co.uk

 

=

P Please consider the environment - = do you really need to print this email?

 

=

Prosonix Limited registered office is One = London Wall, London, = EC2Y 5AB, United Kingdom. Registered in = England and Wales, number = 5679156.

******************************************= **************************************************
Any opinions expressed in this email are those of the individual and not necessarily the Company. This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from the Company, are confidential and solely = for the use of the intended recipient. If you are not the intended recipient or = the person responsible for delivering to the intended recipient, be advised = that you have received this email in error and that any use is strictly = prohibited.

*************************************************************************= *******************

 

=

 

=

From: = owner-chemistry],[ccl.net = [mailto:owner-chemistry],[ccl.net]
Sent: 05 June 2008 = 06:58
To: James Robinson
Subject: CCL: MOE = database

 

Dear = Sadia,
            &= nbsp;        I assume that your SDF file has some problem . Check where MOE terminate = by the means of format . Usually MOE gives this kind of error when the format = is improper .

Prashant

On Thu, Jun 5, 2008 at 9:07 AM, sadia khan Sidique sadiabio##yahoo.com <owner-chemistry|-|ccl.net> wrote:


Sent to CCL by: "sadia khan Sidique" [sadiabio::yahoo.com]
Dear All,

As I import SDF data of chemfinder to MOE by import option its not = importing all data and giving error in the mid with this dialogue(tr: vector of = wrong lenght.

I will be thankfull to know how to fix this problem.

Thanks,

Sadia


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------_=_NextPart_001_01C8C726.CB805FE6-- From owner-chemistry@ccl.net Fri Jun 6 05:35:01 2008 From: "Alex Naden anaden(-)fsmail.net" To: CCL Subject: CCL: Morphy98 Message-Id: <-37102-080606043031-12529-7Zd+lArbnhN8SySZuWinfQ=-=server.ccl.net> X-Original-From: "Alex Naden" Date: Fri, 6 Jun 2008 04:30:27 -0400 Sent to CCL by: "Alex Naden" [anaden_._fsmail.net] Hi Jens, I have some new information that I think is best posted in the CCl space. I have just checked for the version of Gamess which with I currently have a problem. It does not have '-UK' extension at the end of the Gamess, so I guess it will be different Gamess developers group. It seems two letters can make a big difference! I am sorry for the possible confusion caused. It does not solve my problem with the compartability of .wfn files but I guess I just have to work on it! Best wishes, Alex From owner-chemistry@ccl.net Fri Jun 6 11:29:00 2008 From: "Alcides Simao alsimao^_^gmail.com" To: CCL Subject: CCL: CCL.NET Scheduled Outage Message-Id: <-37103-080605180804-16768-dHmwRYXgpnJ+DR9Nhz6A6A : server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_2342_14987643.1212699860335" Date: Thu, 5 Jun 2008 22:04:19 +0100 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao|*|gmail.com] ------=_Part_2342_14987643.1212699860335 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Jan, We hope and pray that when ccl.net won't respond, it's just because we lost radio contact with it, and that its circum-navigation around planet 'Electricity Company'. We wish no hard goodbyes. As for the food on the fridge, invite us all for a party! or Fedex it! Thanks for ya effort! All the best, and enjoy! Alcides ------=_Part_2342_14987643.1212699860335 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Jan,

We hope and pray that when ccl.net won't respond, it's just because we lost radio contact with it, and that its circum-navigation  around planet 'Electricity Company'. We wish no hard goodbyes.

As for the food on the fridge, invite us all for a party! or Fedex it!

Thanks for ya effort!

All the best, and enjoy!

Alcides


------=_Part_2342_14987643.1212699860335-- From owner-chemistry@ccl.net Fri Jun 6 15:48:00 2008 From: "Amin Ordikhani a.ordikhani:_:gmail.com" To: CCL Subject: CCL: SCCHA08 / Call for Abstracts Message-Id: <-37104-080606040927-32305-E9O266xzYOANkHnwB4ppQg:server.ccl.net> X-Original-From: "Amin Ordikhani" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 6 Jun 2008 10:40:27 +0330 MIME-Version: 1.0 Sent to CCL by: "Amin Ordikhani" [a.ordikhani]_[gmail.com] Dear CCLers, Many thanks for your informing of Symposiums and Conferences. I'm a graduate student in Analytical chemistry in Iran, and there is something called military service in our country that men who have not passed this service are not allowed to have a Passport and can not Exit country. But can have a StudentPassport but it requires some months to aquire it. So if Conference holders would inform about the conferences some months sooner, i and anybody like of will appreciate it. ManyThanks On 6/6/08, Zhong Jin zjin|*|sccas.cn wrote: > > Sent to CCL by: "Zhong Jin" [zjin::sccas.cn] > Deadline for Registration: June 19, 2008 > Deadline for Abstract Submission: June 19, 2008 > > Conference website: http://sccha08.vlcc.cn/ > > --------------------------------------------------------------------------- > Call for abstracts > > We are pleased to announce the 2008 Symposium on Computational Chemistry > and HPC (High Performance Computing) Applications, supported by the Virtual > Laboratory for Computational Chemistry (VLCC), Supercomputing Center, > Computer Network Information Center, Chinese Academy of Sciences and > National Natural Science Foundation of China will take place in Qingdao, > China, June 29 - July 3, 2008. This symposium will cover topics on > advancements of computational chemistry and physics in understanding > electronic structures, energetics, and dynamics of molecules and condensed > phases, as well as related high performance parallel software. Qingdao is a > beautiful city which is famed for its sunny beach and scenic spots. During > the symposium, participants will have chances to access to those local > attractions. > > The conference will have 36 invited talks and contributed posters. (List of > invited speakers were enclosed below) The conference website is up now. You > can register and submit an abstract through the conference website. > Graduate students and post-docs are encouraged to register and submit an > abstract. There is a POSTER SESSION which will be held on July 1. Several > prizes for the best posters will be awarded. The winner will receive a > certificate and cash prize. The requirement for poster and prize details > can be accessed at the conference website. > > We hope that you and your group members will plan to make yourself > available to attend this conference. The success of this conference > comes from the broad level of participation from all invited speakers > and participants that provides invaluable experience and exposure, > particularly to graduate students and post-docs. > > Please mark these dates in your calendar. Information will be continuously > updated on the website: > > http://sccha08.vlcc.cn/ > > We look forward to having an exciting meeting and seeing you in Qingdao, > China. > > Sincerely yours, > > > Ke-Li Han > ProfessorDirector of VLCC > Dalian Institute of Chemical Physics > Chinese Academy of Sciences > Dalian, China > http://www.beam.dicp.ac.cn/ > > Xuebin Chi > Professor, Director of Supercomputing Center > Computer Network Information Center, > Chinese Academy of Sciences > Beijing, China > http://www.sccas.cn/ > > > List of Invited Speakers and Session Chairs > ------------------------------------------------------------------------- > Prof. Paul Ayers (McMaster University, Canada) > Prof. Zexing Cao (Xiamen University, China) > Prof. Weiqiao Deng (Nanyang Technological University, Singapore) > Prof. Decai Fang (Beijing Normal University, China) > Prof. Wen-Tong Geng (University of Science and Technology Beijing, China) > Prof. Ke-Li Han (Dalian Institute of Chemical Physics, CAS, China) > Prof. Guozhong He (Academician of CAS) (Dalian Institute of Chemical > Physics, CAS, China) > Prof. Xiangyuan Li (Sichuan University, China) > Prof. Cheng-Bo Liu (Shandong University, China) > Prof. Shilin Liu (University of Science and Technology of China, China) > Prof. Wenjian Liu (Peking University, China) > Prof. Yi Luo (The Royal Institute of Technology (KTH), Sweden) > Prof. Yirong Mo (Western Michigan University, USA) > Prof. Yuxiang Mo (Tsinghua University, China) > Prof. Hiroki Nakamura (Institute for Molecular Science, Japan) > Prof. Guohe Sha (Academician of CAS) (Dalian Institute of Chemical Physics, > CAS, China) > Prof. Jiushu Shao (Beijing Normal University, China) > Prof. Xueyu Song (Iowa State University, USA) > Prof. Haibin Su (Nanyang Technological University, Singapore) > Prof. A.J.C. Varandas (University of Coimbra, Portugal) > Prof. Haobin Wang (New Mexico State University, USA) > Prof. Zhenyi Wen (Northwestern University, China) > Prof. Kechen Wu (Fujian Institute of Research on the Structure of Matter, > CAS, China) > Prof. Jinlong Yang (University of Science and Technology of China, China) > Prof. Zhongzhi Yang (Liaoning Normal University, China) > Prof. Jianguo Yu (Beijing Normal University, China) > Dr. Zhen Xie (Emory University, USA) (Argonne National Laboratory, USA) > Prof. Chang-Guo Zhan (University of Kentucky, USA) > Prof. Donghui Zhang (Dalian Institute of Chemical Physics, CAS, China) > Dr. Hong Zhang (The University of Queensland, Australia) > Prof. Yingkai Zhang (New York University, USA) > Prof. John Z.H. Zhang (New York University, USA) > Prof. Yi Zhao (University of Science and Technology of China, China) > Prof. Yujun Zheng (Shandong University, China) > Prof. Chaoyuan Zhu (National Chiao Tung University, Taiwan) > Prof. Weiliang Zhu (Shanghai Institute of Materia Medica, CAS, China)> > > -- Sent from Gmail for mobile | mobile.google.com From owner-chemistry@ccl.net Fri Jun 6 18:04:00 2008 From: "Amin Ordikhani a.ordikhani{:}gmail.com" To: CCL Subject: CCL: Paralleling computers help Message-Id: <-37105-080606164235-10630-8bfiS8nOZVYQF0AvdkhSyA : server.ccl.net> X-Original-From: "Amin Ordikhani" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 6 Jun 2008 23:46:23 +0330 MIME-Version: 1.0 Sent to CCL by: "Amin Ordikhani" [a.ordikhani[-]gmail.com] Hi dear CCLers, Could someone give of some information about paralleling computers so that have higher speed for calculations? Any information would help me. I've searched the net and sent emails to some super parallel computer centers but the more I tried the less I achieved. Is there any guide book or something that practically help me?! Thanks in advance. -- Sent from Gmail for mobile | mobile.google.com