From owner-chemistry@ccl.net Thu Jun 5 00:28:00 2008 From: "sadia khan Sidique sadiabio##yahoo.com" To: CCL Subject: CCL: MOE database Message-Id: <-37095-080604233716-10435-q7WCQBJchYjE5tu8ipngBA : server.ccl.net> X-Original-From: "sadia khan Sidique" Date: Wed, 4 Jun 2008 23:37:11 -0400 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 From owner-chemistry@ccl.net Thu Jun 5 01:17:01 2008 From: "didik krisdiyanto didik_kris a yahoo.com" To: CCL Subject: CCL: computatioanl chemistry Message-Id: <-37096-080604033015-31401-8jiVtsqljuZtRc5Gs2Jbrw ~ server.ccl.net> X-Original-From: "didik krisdiyanto" Date: Wed, 4 Jun 2008 03:30:11 -0400 Sent to CCL by: "didik krisdiyanto" [didik_kris() yahoo.com] i am a lecture in kalijaga islamic state university yogyakarta indonesia i am a postgraduste in gadjah mada university yogyakarta indonesia i would like to study in computatioanl chemistry may i get some information aboau that..exspecialy in catalyst From owner-chemistry@ccl.net Thu Jun 5 02:59:00 2008 From: "Prashant Kumar prashantkbio*o*gmail.com" To: CCL Subject: CCL: MOE database Message-Id: <-37097-080605022324-15262-ULOBJtRtTCXmwBGFO6yQRQ|-|server.ccl.net> X-Original-From: "Prashant Kumar" Content-Type: multipart/alternative; boundary="----=_Part_2104_2329523.1212645465556" Date: Thu, 5 Jun 2008 11:27:45 +0530 MIME-Version: 1.0 Sent to CCL by: "Prashant Kumar" [prashantkbio{=}gmail.com] ------=_Part_2104_2329523.1212645465556 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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 . 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> > > ------=_Part_2104_2329523.1212645465556 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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 .

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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------=_Part_2104_2329523.1212645465556-- From owner-chemistry@ccl.net Thu Jun 5 05:08:00 2008 From: "Eduard Matito ematito=-=gmail.com" To: CCL Subject: CCL: ELF & Molekel Message-Id: <-37098-080604142510-27443-jbP6fTte9h0bTMdhUivkUQ[a]server.ccl.net> X-Original-From: Eduard Matito Content-Type: multipart/alternative; boundary=Apple-Mail-6-217393161 Date: Wed, 4 Jun 2008 19:25:10 +0200 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Eduard Matito [ematito(_)gmail.com] --Apple-Mail-6-217393161 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Hi CCLers, Technical question... I'm trying to obtain ELF isosurface pictures with the Molekel package. I'm using ToPMoD collection of programs to produce .cube files. I produce both grid values (*_elf.cube) and basin files (*_syn.cube) and I open them both with Molekel. I can easily obtain ELF isosurface, but I would like to identify the basins with different colors. To this aim I should map the basin file onto the grid one, but I can't make it work... I knew about this procedure for old versions of Molekel, but I'm currently using 5.3. Any help will be very welcome. Thanks in advance, Eduard -- Eduard Matito Postdoctoral Researcher Lundbeck Foundation, Center for Theoretical Chemistry University of Aarhus, Aarhus (Denmark) http://lctc.dcmedia.dk/index.php?id=77 --Apple-Mail-6-217393161 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Hi CCLers,

Technical=A0question...

I'm trying to obtain = ELF isosurface pictures with the Molekel package. I'm using ToPMoD = collection of programs to produce .cube files. I produce both grid = values (*_elf.cube) and basin files (*_syn.cube) and I open them both = with Molekel. I can easily obtain ELF isosurface, but I would like to = identify the basins with different colors. To this aim I should map the = basin file onto the grid one, but I can't make it work... I knew about = this procedure for old versions of Molekel, but I'm currently using 5.3. = Any help will be very welcome.

Thanks in = advance,

Eduard

--

Postdoctoral = Researcher

Lundbeck = Foundation, Center for Theoretical Chemistry

University of Aarhus, Aarhus = (Denmark)

http://lctc.dcmedia.dk/i= ndex.php?id=3D77

=

= --Apple-Mail-6-217393161-- From owner-chemistry@ccl.net Thu Jun 5 14:50:01 2008 From: "Jan Labanowski janl]*[speakeasy.net" To: CCL Subject: CCL: CCL.NET Scheduled Outage Message-Id: <-37099-080605144614-1974-ydE9fsujSd52x5eWAw+jrw=-=server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 05 Jun 2008 14:45:53 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl__speakeasy.net] Dear CCL, Two things are happening soon... I will be in travel since tomorrow for 10 days. But this is usually not a big problem since I can manage most of the CCL tasks from the hotel.=20 The real problem is that I need to upgrade my electrical service in my home. And this will require that electricity is disconnected, new fuse box and meter box is installed, the inspectors come and see that things are done properly, and then the power company electrician comes and attaches the power and then someone needs to "push the buttons and pray". This is scheduled for the mid week and should not be longer than a day, but, as we all know, the "s... happens". Obviously, I do not want for this to take more time than absolutely needed. Not only because of CCL, but also because I do not want the food in my freezer and fridge to get a second life... So... Do not be surprised when www.ccl.net -- server not responding. Best for all of you, and keep your fingers crossed... Jan From owner-chemistry@ccl.net Thu Jun 5 22:35:01 2008 From: "Zhong Jin zjin|*|sccas.cn" To: CCL Subject: CCL: SCCHA08 / Call for Abstracts Message-Id: <-37100-080605212515-9864-xV//33lcnaCo7+sN/nVIHA]^[server.ccl.net> X-Original-From: "Zhong Jin" Date: Thu, 5 Jun 2008 21:25:10 -0400 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)