From owner-chemistry@ccl.net Mon Jun 6 02:29:00 2011 From: "Andrew Dalke dalke[*]dalkescientific.com" To: CCL Subject: CCL: Looking for ChemAxon- or OpenEyeAre-based educational materials for chemoinformatics or virtual screening teaching Message-Id: <-44843-110606022154-21756-R0uJMP4+b0vJ5UAmDkAhgw*server.ccl.net> X-Original-From: Andrew Dalke Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Mon, 6 Jun 2011 08:21:44 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Andrew Dalke [dalke^-^dalkescientific.com] On Jun 5, 2011, at 1:33 AM, Gerard Pujadas gerard.pujadas-#-gmail.com wrote: > taking into account that OpenEye and ChemAxon grant their software for teaching porpoises, I wonder if any of you know a chemoinformatics or virtual screening course mainly based on their programs. I teach a two day "Python for cheminformatics" course and a three days "web applications development for cheminformatics" course. http://dalkescientific.com/training/ All of the examples come from cheminformatics, using OEChem. I've also taught the first course using RDKit. These are meant for people who know some cheminformatics and want to know more about how to apply it their tasks. It's not appropriate for, as Kalju Kahn is looking for, "undergraduates in their introductory chem/biochem courses." Andrew Dalke dalke|-|dalkescientific.com From owner-chemistry@ccl.net Mon Jun 6 03:13:01 2011 From: "Chris Swain swain(~)mac.com" To: CCL Subject: CCL: Looking for ChemAxon- or OpenEyeAre-based educational materials for chemoinformatics or virtual screening teaching Message-Id: <-44844-110606031148-4402-qi1ge2ZI+DZPzU53kGFffg^server.ccl.net> X-Original-From: Chris Swain Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Mon, 06 Jun 2011 08:11:37 +0100 MIME-version: 1.0 Sent to CCL by: Chris Swain [swain|a|mac.com] I'm one of the tutors for the RSC Medicinal Chemistry Course and I run a tutorial on Physicochemical Properties, it is aimed at chemists just started in medicinal chemistry, I can send the overheads if you are interested. Chris On 6 Jun 2011, at 07:21, Andrew Dalke dalke[*]dalkescientific.com wrote: > > Sent to CCL by: Andrew Dalke [dalke^-^dalkescientific.com] > On Jun 5, 2011, at 1:33 AM, Gerard Pujadas gerard.pujadas-#-gmail.com wrote: >> taking into account that OpenEye and ChemAxon grant their software for teaching porpoises, I wonder if any of you know a chemoinformatics or virtual screening course mainly based on their programs. > > I teach a two day "Python for cheminformatics" course and a three days "web applications development for cheminformatics" course. > > http://dalkescientific.com/training/ > > All of the examples come from cheminformatics, using OEChem. I've also taught the first course using RDKit. > > These are meant for people who know some cheminformatics and want to know more about how to apply it their tasks. It's not appropriate for, as Kalju Kahn is looking for, "undergraduates in their introductory chem/biochem courses." > > Andrew Dalke > dalke!=!dalkescientific.com> > From owner-chemistry@ccl.net Mon Jun 6 08:24:00 2011 From: "Valentin Alba Aparicio valentin.alba||pas.uned.es" To: CCL Subject: CCL:G: How to build a linux cluster for computational chemistry purposes?, HELP Message-Id: <-44845-110606042340-23451-swZKIusWQsiwSs6K+Ci8+A#,#server.ccl.net> X-Original-From: Valentin Alba Aparicio Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 06 Jun 2011 10:23:34 +0200 MIME-Version: 1.0 Sent to CCL by: Valentin Alba Aparicio [valentin.alba.:.pas.uned.es] Last year I had to reinstall G03 and TCP/Linda from scratch. Our cluster has 4 nodes with old RedHat 8. Documentation I wrote is in Spanish but could help you. Additional PBS configuration is still on schedule. Val > Dear community. > > After... talk.. and talk.. with my boss, I convinced him to build a > linux cluster for computational chemistry purposes, in other words... to > use Gaussian03. So now I have 80 cores at my disposal. We also have > TCP/LINDA. > > Could you please recommend me, one operative system and some online > guide to build it or book? Personal experiences are welcome. > > Thanks in advance. > > Miguel Quiliano. From owner-chemistry@ccl.net Mon Jun 6 09:23:00 2011 From: "Esteban Gabriel Vega Hissi egvega]|[gmail.com" To: CCL Subject: CCL:G: NBODel problem (System Size?) Message-Id: <-44846-110606085629-5341-yMrb+8NexAltLQVtnXpigA%server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=90e6ba6143fa69f80604a50aa16e Date: Mon, 6 Jun 2011 09:56:03 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega .. gmail.com] --90e6ba6143fa69f80604a50aa16e Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I have read about the problem with $DEL calculations in G03. But using the IOp as suggested, does not solve this problem for my system, either in G09. (I found the same in G98). I'm wondering if the problem is system size related. ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 90) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ The input file is listed below: ---- BOF ----- %chk=3D3Anbodel.chk %nproc=3D4 %mem=3D4GB #p b3lyp/6-31+g(d) opt pop=3Dnbodel IOp(5/48=3D10000) 3a NBO del analysis 0 1 O C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 N 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 10 B10 9 A9 8 D8 H 7 B11 6 A10 5 D9 H 8 B12 7 A11 6 D10 H 10 B13 9 A12 8 D11 H 11 B14 10 A13 9 D12 H 5 B15 4 A14 3 D13 H 3 B16 2 A15 1 D14 C 4 B17 3 A16 2 D15 H 18 B18 4 A17 3 D16 H 18 B19 4 A18 3 D17 H 18 B20 4 A19 3 D18 C 2 B21 1 A20 3 D19 H 22 B22 2 A21 1 D20 H 22 B23 2 A22 1 D21 Cl 9 B24 8 A23 7 D22 C 22 B25 2 A24 1 D23 O 26 B26 22 A25 2 D24 O 26 B27 22 A26 2 D25 C 28 B28 26 A27 22 D26 H 29 B29 28 A28 26 D27 H 29 B30 28 A29 26 D28 H 29 B31 28 A30 26 D29 B1 1.247180 B2 1.437240 B3 1.386690 B4 1.358701 B5 1.411805 B6 1.403085 B7 1.395663 B8 1.394447 B9 1.395854 B10 1.393275 B11 1.083812 B12 1.085263 B13 1.085235 B14 1.086772 B15 1.029214 B16 1.083650 B17 1.507659 B18 1.092592 B19 1.096491 B20 1.094595 B21 1.541413 B22 1.096057 B23 1.091196 B24 1.757228 B25 1.515141 B26 1.212992 B27 1.356159 B28 1.440781 B29 1.090411 B30 1.093454 B31 1.093101 A1 123.877366 A2 123.823754 A3 120.148683 A4 130.302074 A5 123.286808 A6 120.550218 A7 119.700332 A8 120.626534 A9 119.396211 A10 120.390610 A11 120.151545 A12 120.242153 A13 119.759481 A14 112.105064 A15 118.319710 A16 119.743523 A17 109.554905 A18 111.532893 A19 111.695352 A20 117.859113 A21 108.571126 A22 107.073076 A23 119.665056 A24 113.598953 A25 124.966309 A26 111.831175 A27 115.808417 A28 105.362365 A29 110.357302 A30 110.303364 D1 1.945071 D2 -0.233232 D3 179.164728 D4 -43.132591 D5 -178.366544 D6 1.322800 D7 0.215508 D8 -1.125877 D9 -0.184454 D10 179.986743 D11 179.499859 D12 -179.046812 D13 -3.721015 D14 -176.576748 D15 -178.821081 D16 20.326195 D17 -98.519828 D18 140.941576 D19 -177.986276 D20 108.536701 D21 -9.632525 D22 179.728082 D23 -129.382513 D24 84.944884 D25 -94.557988 D26 178.770285 D27 179.354464 D28 -60.980062 D29 59.811225 $DEL delete 1 orbitals 347 $END ----EOF---- Any help would be much appreciated. Thanks in advance. Cheers, Esteban Gabriel Vega Hissi =C1rea de Qu=EDmica F=EDsica Departamento de Qu=EDmica Universidad Nacional de San Luis Argentina --90e6ba6143fa69f80604a50aa16e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 SGksIDxicj5JIGhhdmUgcmVhZCBhYm91dCB0aGUgcHJvYmxlbSB3aXRoICRERUwgY2FsY3VsYXRp b25zIGluIEcwMy4gQnV0IHVzaW5nIHRoZSBJT3AgYXMgc3VnZ2VzdGVkLCBkb2VzIG5vdCBzb2x2 ZSB0aGlzIHByb2JsZW0gZm9yIG15IHN5c3RlbSwgZWl0aGVyIGluIEcwOS4gKEkgZm91bmQgdGhl IHNhbWUgaW4gRzk4KS48YnI+SSYjMzk7bSB3b25kZXJpbmcgaWYgdGhlIHByb2JsZW0gaXMgc3lz dGVtIHNpemUgcmVsYXRlZC48YnI+Cgo8YnI+oCoqKioqKioqKioqKioqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKjxicj48ZGl2IGNsYXNzPSJpbSI+oAoqKiBFUlJPUiBJTiBJTklU TkYuIE5VTUJFUiBPRiBWQVJJQUJMRVMgKCA5MCkgKio8YnI+CqAqKiCgIElOQ09SUkVDVCAoU0hP VUxEIEJFIEJFVFdFRU4gMSBBTkQgNTApIKAgKio8YnI+CqAqKioqKioqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKio8YnI+CjwvZGl2Pjxicj5UaGUgaW5wdXQgZmlsZSBp cyBsaXN0ZWQgYmVsb3c6PGJyPjxicj4tLS0tIEJPRiAtLS0tLTxicj6gJWNoaz0zQW5ib2RlbC5j aGs8YnI+oCVucHJvYz00PGJyPqAlbWVtPTRHQjxicj6gI3AgYjNseXAvNi0zMStnKGQpIG9wdCBw b3A9bmJvZGVsIElPcCg1LzQ4PTEwMDAwKTxicj48YnI+oDNhIE5CTyBkZWwgYW5hbHlzaXM8YnI+ PGJyPqAwoCAxPGJyPqBPPGJyPqBDoKCgoKCgoKCgoKCgoKCgoKAgMaCgoKCgoKCgoKCgoKAgQjE8 YnI+CgqgQ6CgoKCgoKCgoKCgoKCgoKCgIDKgoKCgoKCgoKCgoKCgIEIyoKCgIDGgoKCgoKCgoKCg oKCgIEExPGJyPqBDoKCgoKCgoKCgoKCgoKCgoKAgM6CgoKCgoKCgoKCgoKAgQjOgoKAgMqCgoKCg oKCgoKCgoKAgQTKgoKAgMaCgoKCgoKCgoKCgoKAgRDE8YnI+oE6goKCgoKCgoKCgoKCgoKCgoCA0 oKCgoKCgoKCgoKCgoCBCNKCgoCAzoKCgoKCgoKCgoKCgoCBBM6CgoCAyoKCgoKCgoKCgoKCgoCBE Mjxicj4KCqBDoKCgoKCgoKCgoKCgoKCgoKAgNaCgoKCgoKCgoKCgoKAgQjWgoKAgNKCgoKCgoKCg oKCgoKAgQTSgoKAgM6CgoKCgoKCgoKCgoKAgRDM8YnI+oEOgoKCgoKCgoKCgoKCgoKCgoCA2oKCg oKCgoKCgoKCgoCBCNqCgoCA1oKCgoKCgoKCgoKCgoCBBNaCgoCA0oKCgoKCgoKCgoKCgoCBENDxi cj6gQ6CgoKCgoKCgoKCgoKCgoKCgIDegoKCgoKCgoKCgoKCgIEI3oKCgIDagoKCgoKCgoKCgoKCg IEE2oKCgIDWgoKCgoKCgoKCgoKCgIEQ1PGJyPgoKoEOgoKCgoKCgoKCgoKCgoKCgoCA4oKCgoKCg oKCgoKCgoCBCOKCgoCA3oKCgoKCgoKCgoKCgoCBBN6CgoCA2oKCgoKCgoKCgoKCgoCBENjxicj6g Q6CgoKCgoKCgoKCgoKCgoKCgIDmgoKCgoKCgoKCgoKCgIEI5oKCgIDigoKCgoKCgoKCgoKCgIEE4 oKCgIDegoKCgoKCgoKCgoKCgIEQ3PGJyPqBDoKCgoKCgoKCgoKCgoKCgoCAxMKCgoKCgoKCgoKCg oCBCMTCgoKAgOaCgoKCgoKCgoKCgoKAgQTmgoKAgOKCgoKCgoKCgoKCgoKAgRDg8YnI+CgqgSKCg oKCgoKCgoKCgoKCgoKCgIDegoKCgoKCgoKCgoKAgQjExoKCgIDagoKCgoKCgoKCgoKAgQTEwoKCg IDWgoKCgoKCgoKCgoKCgIEQ5PGJyPqBIoKCgoKCgoKCgoKCgoKCgoKAgOKCgoKCgoKCgoKCgoCBC MTKgoKAgN6CgoKCgoKCgoKCgoCBBMTGgoKAgNqCgoKCgoKCgoKCgoCBEMTA8YnI+oEigoKCgoKCg oKCgoKCgoKCgIDEwoKCgoKCgoKCgoKCgIEIxM6CgoCA5oKCgoKCgoKCgoKCgIEExMqCgoCA4oKCg oKCgoKCgoKCgIEQxMTxicj4KCqBIoKCgoKCgoKCgoKCgoKCgoCAxMaCgoKCgoKCgoKCgoCBCMTSg oCAxMKCgoKCgoKCgoKCgoCBBMTOgoKAgOaCgoKCgoKCgoKCgoCBEMTI8YnI+oEigoKCgoKCgoKCg oKCgoKCgoCA1oKCgoKCgoKCgoKCgIEIxNaCgoCA0oKCgoKCgoKCgoKCgIEExNKCgoCAzoKCgoKCg oKCgoKCgIEQxMzxicj6gSKCgoKCgoKCgoKCgoKCgoKCgIDOgoKCgoKCgoKCgoKAgQjE2oKCgIDKg oKCgoKCgoKCgoKAgQTE1oKCgIDGgoKCgoKCgoKCgoKAgRDE0PGJyPgoKoEOgoKCgoKCgoKCgoKCg oKCgoCA0oKCgoKCgoKCgoKCgIEIxN6CgoCAzoKCgoKCgoKCgoKCgIEExNqCgoCAyoKCgoKCgoKCg oKCgIEQxNTxicj6gSKCgoKCgoKCgoKCgoKCgoKAgMTigoKCgoKCgoKCgoKAgQjE4oKCgIDSgoKCg oKCgoKCgoKAgQTE3oKCgIDOgoKCgoKCgoKCgoKAgRDE2PGJyPqBIoKCgoKCgoKCgoKCgoKCgoCAx OKCgoKCgoKCgoKCgoCBCMTmgoKAgNKCgoKCgoKCgoKCgoCBBMTigoKAgM6CgoKCgoKCgoKCgoCBE MTc8YnI+CgqgSKCgoKCgoKCgoKCgoKCgoKAgMTigoKCgoKCgoKCgoKAgQjIwoKCgIDSgoKCgoKCg oKCgoKAgQTE5oKCgIDOgoKCgoKCgoKCgoKAgRDE4PGJyPqBDoKCgoKCgoKCgoKCgoKCgoKAgMqCg oKCgoKCgoKCgoCBCMjGgoKAgMaCgoKCgoKCgoKCgoCBBMjCgoKAgM6CgoKCgoKCgoKCgoCBEMTk8 YnI+oEigoKCgoKCgoKCgoKCgoKCgIDIyoKCgoKCgoKCgoKCgIEIyMqCgoCAyoKCgoKCgoKCgoKCg IEEyMaCgoCAxoKCgoKCgoKCgoKCgIEQyMDxicj4KCqBIoKCgoKCgoKCgoKCgoKCgoCAyMqCgoKCg oKCgoKCgoCBCMjOgoKAgMqCgoKCgoKCgoKCgoCBBMjKgoKAgMaCgoKCgoKCgoKCgoCBEMjE8YnI+ oENsoKCgoKCgoKCgoKCgoKCgoCA5oKCgoKCgoKCgoKCgIEIyNKCgoCA4oKCgoKCgoKCgoKCgIEEy M6CgoCA3oKCgoKCgoKCgoKCgIEQyMjxicj6gQ6CgoKCgoKCgoKCgoKCgoKAgMjKgoKCgoKCgoKCg oKAgQjI1oKCgIDKgoKCgoKCgoKCgoKAgQTI0oKCgIDGgoKCgoKCgoKCgoKAgRDIzPGJyPgoKoE+g oKCgoKCgoKCgoKCgoKCgIDI2oKCgoKCgoKCgoKCgIEIyNqCgIDIyoKCgoKCgoKCgoKCgIEEyNaCg oCAyoKCgoKCgoKCgoKCgIEQyNDxicj6gT6CgoKCgoKCgoKCgoKCgoKAgMjagoKCgoKCgoKCgoKAg QjI3oKAgMjKgoKCgoKCgoKCgoKAgQTI2oKCgIDKgoKCgoKCgoKCgoKAgRDI1PGJyPqBDoKCgoKCg oKCgoKCgoKCgoCAyOKCgoKCgoKCgoKCgoCBCMjigoCAyNqCgoKCgoKCgoKCgoCBBMjegoCAyMqCg oKCgoKCgoKCgoCBEMjY8YnI+CgqgSKCgoKCgoKCgoKCgoKCgoKAgMjmgoKCgoKCgoKCgoKAgQjI5 oKAgMjigoKCgoKCgoKCgoKAgQTI4oKAgMjagoKCgoKCgoKCgoKAgRDI3PGJyPqBIoKCgoKCgoKCg oKCgoKCgoCAyOaCgoKCgoKCgoKCgoCBCMzCgoCAyOKCgoKCgoKCgoKCgoCBBMjmgoCAyNqCgoKCg oKCgoKCgoCBEMjg8YnI+oEigoKCgoKCgoKCgoKCgoKCgIDI5oKCgoKCgoKCgoKCgIEIzMaCgIDI4 oKCgoKCgoKCgoKCgIEEzMKCgIDI2oKCgoKCgoKCgoKCgIEQyOTxicj4KCjxicj6goCBCMaCgoKCg oKCgoKCgoCAxLjI0NzE4MDxicj6goCBCMqCgoKCgoKCgoKCgoCAxLjQzNzI0MDxicj6goCBCM6Cg oKCgoKCgoKCgoCAxLjM4NjY5MDxicj6goCBCNKCgoKCgoKCgoKCgoCAxLjM1ODcwMTxicj6goCBC NaCgoKCgoKCgoKCgoCAxLjQxMTgwNTxicj6goCBCNqCgoKCgoKCgoKCgoCAxLjQwMzA4NTxicj6g oCBCN6CgoKCgoKCgoKCgoCAxLjM5NTY2Mzxicj6goCBCOKCgoKCgoKCgoKCgoCAxLjM5NDQ0Nzxi cj4KCqCgIEI5oKCgoKCgoKCgoKCgIDEuMzk1ODU0PGJyPqCgIEIxMKCgoKCgoKCgoKCgIDEuMzkz Mjc1PGJyPqCgIEIxMaCgoKCgoKCgoKCgIDEuMDgzODEyPGJyPqCgIEIxMqCgoKCgoKCgoKCgIDEu MDg1MjYzPGJyPqCgIEIxM6CgoKCgoKCgoKCgIDEuMDg1MjM1PGJyPqCgIEIxNKCgoKCgoKCgoKCg IDEuMDg2NzcyPGJyPqCgIEIxNaCgoKCgoKCgoKCgIDEuMDI5MjE0PGJyPqCgIEIxNqCgoKCgoKCg oKCgIDEuMDgzNjUwPGJyPgoKoKAgQjE3oKCgoKCgoKCgoKAgMS41MDc2NTk8YnI+oKAgQjE4oKCg oKCgoKCgoKAgMS4wOTI1OTI8YnI+oKAgQjE5oKCgoKCgoKCgoKAgMS4wOTY0OTE8YnI+oKAgQjIw oKCgoKCgoKCgoKAgMS4wOTQ1OTU8YnI+oKAgQjIxoKCgoKCgoKCgoKAgMS41NDE0MTM8YnI+oKAg QjIyoKCgoKCgoKCgoKAgMS4wOTYwNTc8YnI+oKAgQjIzoKCgoKCgoKCgoKAgMS4wOTExOTY8YnI+ oKAgQjI0oKCgoKCgoKCgoKAgMS43NTcyMjg8YnI+CgqgoCBCMjWgoKCgoKCgoKCgoCAxLjUxNTE0 MTxicj6goCBCMjagoKCgoKCgoKCgoCAxLjIxMjk5Mjxicj6goCBCMjegoKCgoKCgoKCgoCAxLjM1 NjE1OTxicj6goCBCMjigoKCgoKCgoKCgoCAxLjQ0MDc4MTxicj6goCBCMjmgoKCgoKCgoKCgoCAx LjA5MDQxMTxicj6goCBCMzCgoKCgoKCgoKCgoCAxLjA5MzQ1NDxicj6goCBCMzGgoKCgoKCgoKCg oCAxLjA5MzEwMTxicj6goCBBMaCgoKCgoKCgoKAgMTIzLjg3NzM2Njxicj4KCqCgIEEyoKCgoKCg oKCgoCAxMjMuODIzNzU0PGJyPqCgIEEzoKCgoKCgoKCgoCAxMjAuMTQ4NjgzPGJyPqCgIEE0oKCg oKCgoKCgoCAxMzAuMzAyMDc0PGJyPqCgIEE1oKCgoKCgoKCgoCAxMjMuMjg2ODA4PGJyPqCgIEE2 oKCgoKCgoKCgoCAxMjAuNTUwMjE4PGJyPqCgIEE3oKCgoKCgoKCgoCAxMTkuNzAwMzMyPGJyPqCg IEE4oKCgoKCgoKCgoCAxMjAuNjI2NTM0PGJyPqCgIEE5oKCgoKCgoKCgoCAxMTkuMzk2MjExPGJy PgoKoKAgQTEwoKCgoKCgoKCgIDEyMC4zOTA2MTA8YnI+oKAgQTExoKCgoKCgoKCgIDEyMC4xNTE1 NDU8YnI+oKAgQTEyoKCgoKCgoKCgIDEyMC4yNDIxNTM8YnI+oKAgQTEzoKCgoKCgoKCgIDExOS43 NTk0ODE8YnI+oKAgQTE0oKCgoKCgoKCgIDExMi4xMDUwNjQ8YnI+oKAgQTE1oKCgoKCgoKCgIDEx OC4zMTk3MTA8YnI+oKAgQTE2oKCgoKCgoKCgIDExOS43NDM1MjM8YnI+oKAgQTE3oKCgoKCgoKCg IDEwOS41NTQ5MDU8YnI+CgqgoCBBMTigoKCgoKCgoKAgMTExLjUzMjg5Mzxicj6goCBBMTmgoKCg oKCgoKAgMTExLjY5NTM1Mjxicj6goCBBMjCgoKCgoKCgoKAgMTE3Ljg1OTExMzxicj6goCBBMjGg oKCgoKCgoKAgMTA4LjU3MTEyNjxicj6goCBBMjKgoKCgoKCgoKAgMTA3LjA3MzA3Njxicj6goCBB MjOgoKCgoKCgoKAgMTE5LjY2NTA1Njxicj6goCBBMjSgoKCgoKCgoKAgMTEzLjU5ODk1Mzxicj6g oCBBMjWgoKCgoKCgoKAgMTI0Ljk2NjMwOTxicj4KCqCgIEEyNqCgoKCgoKCgoCAxMTEuODMxMTc1 PGJyPqCgIEEyN6CgoKCgoKCgoCAxMTUuODA4NDE3PGJyPqCgIEEyOKCgoKCgoKCgoCAxMDUuMzYy MzY1PGJyPqCgIEEyOaCgoKCgoKCgoCAxMTAuMzU3MzAyPGJyPqCgIEEzMKCgoKCgoKCgoCAxMTAu MzAzMzY0PGJyPqCgIEQxoKCgoKCgoKCgoKCgIDEuOTQ1MDcxPGJyPqCgIEQyoKCgoKCgoKCgoKAg LTAuMjMzMjMyPGJyPqCgIEQzoKCgoKCgoKCgoCAxNzkuMTY0NzI4PGJyPgoKoKAgRDSgoKCgoKCg oKCgIC00My4xMzI1OTE8YnI+oKAgRDWgoKCgoKCgoKAgLTE3OC4zNjY1NDQ8YnI+oKAgRDagoKCg oKCgoKCgoKAgMS4zMjI4MDA8YnI+oKAgRDegoKCgoKCgoKCgoKAgMC4yMTU1MDg8YnI+oKAgRDig oKCgoKCgoKCgoCAtMS4xMjU4Nzc8YnI+oKAgRDmgoKCgoKCgoKCgoCAtMC4xODQ0NTQ8YnI+oKAg RDEwoKCgoKCgoKCgIDE3OS45ODY3NDM8YnI+oKAgRDExoKCgoKCgoKCgIDE3OS40OTk4NTk8YnI+ CgqgoCBEMTKgoKCgoKCgoCAtMTc5LjA0NjgxMjxicj6goCBEMTOgoKCgoKCgoKCgIC0zLjcyMTAx NTxicj6goCBEMTSgoKCgoKCgoCAtMTc2LjU3Njc0ODxicj6goCBEMTWgoKCgoKCgoCAtMTc4Ljgy MTA4MTxicj6goCBEMTagoKCgoKCgoKCgIDIwLjMyNjE5NTxicj6goCBEMTegoKCgoKCgoKAgLTk4 LjUxOTgyODxicj6goCBEMTigoKCgoKCgoKAgMTQwLjk0MTU3Njxicj6goCBEMTmgoKCgoKCgoCAt MTc3Ljk4NjI3Njxicj4KCqCgIEQyMKCgoKCgoKCgoCAxMDguNTM2NzAxPGJyPqCgIEQyMaCgoKCg oKCgoKAgLTkuNjMyNTI1PGJyPqCgIEQyMqCgoKCgoKCgoCAxNzkuNzI4MDgyPGJyPqCgIEQyM6Cg oKCgoKCgIC0xMjkuMzgyNTEzPGJyPqCgIEQyNKCgoKCgoKCgoKAgODQuOTQ0ODg0PGJyPqCgIEQy NaCgoKCgoKCgoCAtOTQuNTU3OTg4PGJyPqCgIEQyNqCgoKCgoKCgoCAxNzguNzcwMjg1PGJyPqCg IEQyN6CgoKCgoKCgoCAxNzkuMzU0NDY0PGJyPgoKoKAgRDI4oKCgoKCgoKCgIC02MC45ODAwNjI8 YnI+oKAgRDI5oKCgoKCgoKCgoCA1OS44MTEyMjU8YnI+PGJyPiRERUw8YnI+ZGVsZXRlIDEgb3Ji aXRhbHM8YnI+oKAgMzQ3PGJyPiRFTkQ8YnI+PGJyPi0tLS1FT0YtLS0tPGJyPjxicj48YnI+PGRp diBpZD0iOjIxIj48ZGl2IGNsYXNzPSJpbSI+Cjxicj4KQW55IGhlbHAgd291bGQgYmUgbXVjaCBh cHByZWNpYXRlZC4gVGhhbmtzIGluIGFkdmFuY2UuPGJyPgo8YnI+CkNoZWVycyw8YnI+PGJyPjwv ZGl2PjwvZGl2PkVzdGViYW4gR2FicmllbCBWZWdhIEhpc3NpPGJyPsFyZWEgZGUgUXXtbWljYSBG 7XNpY2E8YnI+RGVwYXJ0YW1lbnRvIGRlIFF17W1pY2E8YnI+VW5pdmVyc2lkYWQgTmFjaW9uYWwg ZGUgU2FuIEx1aXM8YnI+QXJnZW50aW5hPGJyPjxicj4K --90e6ba6143fa69f80604a50aa16e-- From owner-chemistry@ccl.net Mon Jun 6 10:26:00 2011 From: "Alex Allardyce aa-$-chemaxon.com" To: CCL Subject: CCL: Looking for ChemAxon- or OpenEyeAre-based educational materials for chemoinformatics or virtual screening teaching Message-Id: <-44847-110606100958-613-/JcyxNyDOyNqXf9Ij34SvQ],[server.ccl.net> X-Original-From: Alex Allardyce Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 06 Jun 2011 16:09:35 +0200 MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aa ~~ chemaxon.com] HI, Glad ChemAxon's Academic Package is wanting to have an impact. Not much use right now, but this has been a topic here recently so I have just opened a new forum topic and mailed our 5K+ current and former Free Academic Package user community asking if they can contribute course materials and resources, see this topic: https://www.chemaxon.com/forum/forum107.html . Hope this (in time) helps and perhaps someone can post/link relevant resources. Cheers/Alex On 6/5/2011 9:02 PM, Kalju Kahn kalju[-]chem.ucsb.edu wrote: > Sent to CCL by: "Kalju Kahn" [kalju..chem.ucsb.edu] > Dear All, > > May I expand the scope of the question: Do any of you know any online > modules for teaching any aspect of biological or computational chemistry > using these programs? Tutorials, homework sets, case studies, etc? > > We are trying to introduce more real-life research type experience for > undergraduates in their introductory chem/biochem courses, and thus my > interest in discrete modules that lend themselves to adaptation. > > Thank you, > > Kalju > >> Dear CCL members, >> >> taking into account that OpenEye and ChemAxon grant their software for >> teaching porpoises, I wonder if any of you know a chemoinformatics or >> virtual screening course mainly based on their programs. >> >> Thanks in advances for your help >> >> Have a nice weekend >> >> Yours >> >> Gerard >> >> -- >> Gerard Pujadas >> http://bioquimica.urv.cat/eng/fitxa.jsp?id=22 >> Nutrigenomics Research Group >> phone +34 977 55 (9565) >> Biochemistry and Biotechnology Department >> Office 106, Building N4, Campus Sescelades >> Universitat Rovira i Virgili >> Tarragona, Catalonia >> > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Dr. Kalju Kahn > Department of Chemistry and Biochemistry > UC Santa Barbara, CA 93106> > From owner-chemistry@ccl.net Mon Jun 6 11:01:00 2011 From: "Y. Yuan echemistry**yahoo.com" To: CCL Subject: CCL: Free Electronic Lab Notebook for Education, supporting Mac, iPad, Android, Chromebook and Windows Message-Id: <-44848-110606103839-22839-QlbAE0VdIWvL1uzbkJXZog!A!server.ccl.net> X-Original-From: "Y. Yuan" Content-Type: text/plain; charset=us-ascii Date: Mon, 6 Jun 2011 07:38:09 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Y. Yuan" [echemistry/a\yahoo.com] Dear All, Scilligence recently rolled out a completely web-based Electronic Lab Notebook called OLN ( http://www.openlabnotebook.com ) - OLN supports all platforms, including Windows, Linux, Mac, iPad/iPhone, Android tablets/phones, Chromebook etc. - OLN integrates the most innovated chemistry and biology intelligence, such as automatically stoichiometry calculation, parallel synthesis (combi enumeration), synthesis sheet etc. - OLN implements a very powerful text and structure search. One search can retrieve all documents contains the query structure. - OLN is a great tool for team collaboration. OLN Cloud is free for educational users - be sure to use your EDU email addresses: http://www.olncloud.com Thanks. best regards, Tony Yuan Scilligence From owner-chemistry@ccl.net Mon Jun 6 11:36:00 2011 From: "J.Aires de Sousa jas===fct.unl.pt" To: CCL Subject: CCL: Looking for ChemAxon- or OpenEyeAre-based educational materials for chemoinformatics or virtual screening teaching Message-Id: <-44849-110606104048-24345-qb1yJAWj7Rhgb94hGf3L3w..server.ccl.net> X-Original-From: "J.Aires de Sousa" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 06 Jun 2011 15:40:30 +0100 MIME-Version: 1.0 Sent to CCL by: "J.Aires de Sousa" [jas,,fct.unl.pt] All teaching material for an introductory course on Chemoinformatics is available at http://www.dq.fct.unl.pt/staff/jas/qc/ (includes practical exercises, data sets, slides) The module is based exclusively on software providing free licenses for teaching, or open-source software. ChemAxon software is used for the processing of molecular structures and generation of fingerprints. From owner-chemistry@ccl.net Mon Jun 6 14:32:00 2011 From: "Ponnuchamy Veera pandian veera.pandi33:-:gmail.com" To: CCL Subject: CCL: Percentage of orbital composition Message-Id: <-44850-110606143024-28455-uUTIwfHHz+mWAaeW8BGycg,,server.ccl.net> X-Original-From: "Ponnuchamy Veera pandian" Date: Mon, 6 Jun 2011 14:30:23 -0400 Sent to CCL by: "Ponnuchamy Veera pandian" [veera.pandi33 * gmail.com] Dear CCLers, I would to calculate the percentage of orbital composition of an organic molecule. I used pop=reg keyword in G09 of Hydrogen molecule. I got the following output. Can anyone explain the stepwise procedure to get the percentage of orbital composition (HOMO and LUMO). ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.46543 Alpha virt. eigenvalues -- 0.14025 0.52349 1.31876 Molecular Orbital Coefficients: 1 2 3 4 (SGG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.46543 0.14025 0.52349 1.31876 1 1 H 1S 0.35226 0.14622 0.70139 -1.26860 2 2S 0.23330 2.08648 -0.67801 1.57687 3 2 H 1S 0.35226 -0.14622 0.70139 1.26860 4 2S 0.23330 -2.08648 -0.67801 -1.57687 From owner-chemistry@ccl.net Mon Jun 6 16:26:01 2011 From: "Miguel Quiliano Meza rifaximina*gmail.com" To: CCL Subject: CCL:G: How to build a linux cluster for computational chemistry purposes?, HELP Message-Id: <-44851-110606140540-7161-RVlRAt0zcyeFo2uBfJ3XHQ++server.ccl.net> X-Original-From: Miguel Quiliano Meza Content-Type: multipart/alternative; boundary=20cf303bff9cdaa2ca04a50ef2f8 Date: Mon, 6 Jun 2011 14:05:29 -0400 MIME-Version: 1.0 Sent to CCL by: Miguel Quiliano Meza [rifaximina._._.gmail.com] --20cf303bff9cdaa2ca04a50ef2f8 Content-Type: text/plain; charset=ISO-8859-1 Dear community. Thank you very much for your help. Now, I have some idea of what should I do. As soon as possible I hope to share my experience with you. By the way Valentin, I would be very grateful if you could send to my email your documentation (qilime_._yahoo.es), in my case I have to my disposal 80 cores approximately. Thanks in advance. Miguel Quiliano 2011/6/6 Valentin Alba Aparicio valentin.alba||pas.uned.es < owner-chemistry_._ccl.net> > > Sent to CCL by: Valentin Alba Aparicio [valentin.alba.:.pas.uned.es] > Last year I had to reinstall G03 and TCP/Linda from scratch. > Our cluster has 4 nodes with old RedHat 8. > Documentation I wrote is in Spanish but could help you. > Additional PBS configuration is still on schedule. > > Val > > Dear community. >> >> After... talk.. and talk.. with my boss, I convinced him to build a >> linux cluster for computational chemistry purposes, in other words... to >> use Gaussian03. So now I have 80 cores at my disposal. We also have >> TCP/LINDA. >> >> Could you please recommend me, one operative system and some online >> guide to build it or book? Personal experiences are welcome. >> >> Thanks in advance. >> >> Miguel Quiliano.http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --20cf303bff9cdaa2ca04a50ef2f8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear community.

Thank you very much for your help. Now, I have some = idea of what should I do. As soon as possible I hope to share my experience= with you.

By the way Valentin, I would be very grateful if you coul= d send to my email your documentation (q= ilime_._yahoo.es), in my case I have to my disposal 80 cores approximatel= y.

Thanks in advance.

Miguel Quiliano


=A0

2011/6/6 Valentin Alba Aparicio valentin.alba||pas.uned.es <owner-chemistry_._ccl.net>

Sent to CCL by: Valentin Alba Aparicio [valentin.alba.:.pas.uned.es]
Last year I had to reinstall G03 and TCP/Linda from scratch.
Our cluster has 4 nodes with old RedHat 8.
Documentation I wrote is in Spanish but could help you.
Additional PBS configuration is still on schedule.

Val

Dear community.

After... talk.. and talk.. with my boss, I convinced him to build a
linux cluster for computational chemistry purposes, in other words... to use Gaussian03. So now I have 80 cores at my disposal. We also have
TCP/LINDA.

Could you please recommend me, one operative system and some online
guide to build it or book? Personal experiences are welcome.

Thanks in advance.

Miguel Quiliano.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY_._ccl.net or use:
=A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net or use
=A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.sh= tml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemistry/anno= uncements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 http= ://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--20cf303bff9cdaa2ca04a50ef2f8-- From owner-chemistry@ccl.net Mon Jun 6 17:01:01 2011 From: "Mark Zottola mzottola .. gmail.com" To: CCL Subject: CCL:G: NBODel problem (System Size?) Message-Id: <-44852-110606110421-27431-y74AjLoSK1YhPTmF+gDonA###server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=bcaec53965847cd54004a50c6adc Date: Mon, 6 Jun 2011 11:04:11 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola!=!gmail.com] --bcaec53965847cd54004a50c6adc Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable IIRC, this is the same error seen if you try to use eigenvector following for certain TS optimizations. The optimization routine is apprently hard coded for a certain number of variables. Once over this limit, the program will not work. If such is the case, you may not be able to use NBOdel for a systgem of you= r size. I'd be interested if there is a way around this optimization limitation. Mark On Mon, Jun 6, 2011 at 8:56 AM, Esteban Gabriel Vega Hissi egvega]|[ gmail.com wrote: > Hi, > I have read about the problem with $DEL calculations in G03. But using th= e > IOp as suggested, does not solve this problem for my system, either in G0= 9. > (I found the same in G98). > I'm wondering if the problem is system size related. > > ************************************************ > ** ERROR IN INITNF. NUMBER OF VARIABLES ( 90) ** > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > ************************************************ > > The input file is listed below: > > ---- BOF ----- > %chk=3D3Anbodel.chk > %nproc=3D4 > %mem=3D4GB > #p b3lyp/6-31+g(d) opt pop=3Dnbodel IOp(5/48=3D10000) > > 3a NBO del analysis > > 0 1 > O > C 1 B1 > C 2 B2 1 A1 > C 3 B3 2 A2 > 1 D1 > N 4 B4 3 A3 > 2 D2 > C 5 B5 4 A4 > 3 D3 > C 6 B6 5 A5 > 4 D4 > C 7 B7 6 A6 > 5 D5 > C 8 B8 7 A7 > 6 D6 > C 9 B9 8 A8 > 7 D7 > C 10 B10 9 A9 > 8 D8 > H 7 B11 6 A10 > 5 D9 > H 8 B12 7 A11 6 > D10 > H 10 B13 9 A12 8 > D11 > H 11 B14 10 A13 9 > D12 > H 5 B15 4 A14 3 > D13 > H 3 B16 2 A15 1 > D14 > C 4 B17 3 A16 2 > D15 > H 18 B18 4 A17 3 > D16 > H 18 B19 4 A18 3 > D17 > H 18 B20 4 A19 3 > D18 > C 2 B21 1 A20 3 > D19 > H 22 B22 2 A21 1 > D20 > H 22 B23 2 A22 1 > D21 > Cl 9 B24 8 A23 7 > D22 > C 22 B25 2 A24 1 > D23 > O 26 B26 22 A25 2 > D24 > O 26 B27 22 A26 2 > D25 > C 28 B28 26 A27 22 > D26 > H 29 B29 28 A28 26 > D27 > H 29 B30 28 A29 26 > D28 > H 29 B31 28 A30 26 > D29 > > B1 1.247180 > B2 1.437240 > B3 1.386690 > B4 1.358701 > B5 1.411805 > B6 1.403085 > B7 1.395663 > B8 1.394447 > B9 1.395854 > B10 1.393275 > B11 1.083812 > B12 1.085263 > B13 1.085235 > B14 1.086772 > B15 1.029214 > B16 1.083650 > B17 1.507659 > B18 1.092592 > B19 1.096491 > B20 1.094595 > B21 1.541413 > B22 1.096057 > B23 1.091196 > B24 1.757228 > B25 1.515141 > B26 1.212992 > B27 1.356159 > B28 1.440781 > B29 1.090411 > B30 1.093454 > B31 1.093101 > A1 123.877366 > A2 123.823754 > A3 120.148683 > A4 130.302074 > A5 123.286808 > A6 120.550218 > A7 119.700332 > A8 120.626534 > A9 119.396211 > A10 120.390610 > A11 120.151545 > A12 120.242153 > A13 119.759481 > A14 112.105064 > A15 118.319710 > A16 119.743523 > A17 109.554905 > A18 111.532893 > A19 111.695352 > A20 117.859113 > A21 108.571126 > A22 107.073076 > A23 119.665056 > A24 113.598953 > A25 124.966309 > A26 111.831175 > A27 115.808417 > A28 105.362365 > A29 110.357302 > A30 110.303364 > D1 1.945071 > D2 -0.233232 > D3 179.164728 > D4 -43.132591 > D5 -178.366544 > D6 1.322800 > D7 0.215508 > D8 -1.125877 > D9 -0.184454 > D10 179.986743 > D11 179.499859 > D12 -179.046812 > D13 -3.721015 > D14 -176.576748 > D15 -178.821081 > D16 20.326195 > D17 -98.519828 > D18 140.941576 > D19 -177.986276 > D20 108.536701 > D21 -9.632525 > D22 179.728082 > D23 -129.382513 > D24 84.944884 > D25 -94.557988 > D26 178.770285 > D27 179.354464 > D28 -60.980062 > D29 59.811225 > > $DEL > delete 1 orbitals > 347 > $END > > ----EOF---- > > > > Any help would be much appreciated. Thanks in advance. > > Cheers, > > Esteban Gabriel Vega Hissi > =C1rea de Qu=EDmica F=EDsica > Departamento de Qu=EDmica > Universidad Nacional de San Luis > Argentina > > --bcaec53965847cd54004a50c6adc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGRpdj5JSVJDLCB0aGlzIGlzIHRoZSBzYW1lIGVycm9yIHNlZW4gaWYgeW91IHRyeSB0byB1c2Ug ZWlnZW52ZWN0b3IgZm9sbG93aW5nIGZvciBjZXJ0YWluIFRTIG9wdGltaXphdGlvbnMuoCBUaGUg b3B0aW1pemF0aW9uIHJvdXRpbmUgaXMgYXBwcmVudGx5IGhhcmQgY29kZWQgZm9yIGEgY2VydGFp biBudW1iZXIgb2YgdmFyaWFibGVzLqAgT25jZSBvdmVyIHRoaXMgbGltaXQsIHRoZSBwcm9ncmFt IHdpbGwgbm90IHdvcmsuPC9kaXY+CjxkaXY+oDwvZGl2PjxkaXY+SWYgc3VjaCBpcyB0aGUgY2Fz ZSwgeW91IG1heSBub3QgYmUgYWJsZSB0byB1c2UgTkJPZGVsIGZvciBhIHN5c3RnZW0gb2YgeW91 ciBzaXplLjwvZGl2PjxkaXY+oDwvZGl2PjxkaXY+PGJyPkkmIzM5O2QgYmUgaW50ZXJlc3RlZCBp ZiB0aGVyZSBpcyBhIHdheSBhcm91bmQgdGhpcyBvcHRpbWl6YXRpb24gbGltaXRhdGlvbi48L2Rp dj48ZGl2PqA8L2Rpdj48ZGl2PgqgPC9kaXY+PGRpdj5NYXJrPGJyPjwvZGl2PjxkaXYgY2xhc3M9 ImdtYWlsX3F1b3RlIj5PbiBNb24sIEp1biA2LCAyMDExIGF0IDg6NTYgQU0sIEVzdGViYW4gR2Fi cmllbCBWZWdhIEhpc3NpIGVndmVnYV18WzxhIGhyZWY9Imh0dHA6Ly9nbWFpbC5jb20iPmdtYWls LmNvbTwvYT4gPHNwYW4gZGlyPSJsdHIiPiZsdDs8YSBocmVmPSJtYWlsdG86b3duZXItY2hlbWlz dHJ5QGNjbC5uZXQiPm93bmVyLWNoZW1pc3RyeUBjY2wubmV0PC9hPiZndDs8L3NwYW4+IHdyb3Rl Ojxicj4KPGJsb2NrcXVvdGUgc3R5bGU9Im1hcmdpbjogMHB4IDBweCAwcHggMC44ZXg7IHBhZGRp bmctbGVmdDogMWV4OyBib3JkZXItbGVmdC1jb2xvcjogcmdiKDIwNCwgMjA0LCAyMDQpOyBib3Jk ZXItbGVmdC13aWR0aDogMXB4OyBib3JkZXItbGVmdC1zdHlsZTogc29saWQ7IiBjbGFzcz0iZ21h aWxfcXVvdGUiPkhpLCA8YnI+SSBoYXZlIHJlYWQgYWJvdXQgdGhlIHByb2JsZW0gd2l0aCAkREVM IGNhbGN1bGF0aW9ucyBpbiBHMDMuIEJ1dCB1c2luZyB0aGUgSU9wIGFzIHN1Z2dlc3RlZCwgZG9l cyBub3Qgc29sdmUgdGhpcyBwcm9ibGVtIGZvciBteSBzeXN0ZW0sIGVpdGhlciBpbiBHMDkuIChJ IGZvdW5kIHRoZSBzYW1lIGluIEc5OCkuPGJyPgpJJiMzOTttIHdvbmRlcmluZyBpZiB0aGUgcHJv YmxlbSBpcyBzeXN0ZW0gc2l6ZSByZWxhdGVkLjxicj4KCjxicj6gKioqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKioqPGJyPjxkaXY+oAoqKiBFUlJPUiBJTiBJTklU TkYuIE5VTUJFUiBPRiBWQVJJQUJMRVMgKCA5MCkgKio8YnI+CqAqKiCgIElOQ09SUkVDVCAoU0hP VUxEIEJFIEJFVFdFRU4gMSBBTkQgNTApIKAgKio8YnI+CqAqKioqKioqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKio8YnI+CjwvZGl2Pjxicj5UaGUgaW5wdXQgZmlsZSBp cyBsaXN0ZWQgYmVsb3c6PGJyPjxicj4tLS0tIEJPRiAtLS0tLTxicj6gJWNoaz0zQW5ib2RlbC5j aGs8YnI+oCVucHJvYz00PGJyPqAlbWVtPTRHQjxicj6gI3AgYjNseXAvNi0zMStnKGQpIG9wdCBw b3A9bmJvZGVsIElPcCg1LzQ4PTEwMDAwKTxicj48YnI+oDNhIE5CTyBkZWwgYW5hbHlzaXM8YnI+ PGJyPqAwoCAxPGJyPqBPPGJyPqBDoKCgoKCgoKCgoKCgoKCgoKAgMaCgoKCgoKCgoKCgoKAgQjE8 YnI+CgoKoEOgoKCgoKCgoKCgoKCgoKCgoCAyoKCgoKCgoKCgoKCgoCBCMqCgoCAxoKCgoKCgoKCg oKCgoCBBMTxicj6gQ6CgoKCgoKCgoKCgoKCgoKCgIDOgoKCgoKCgoKCgoKCgIEIzoKCgIDKgoKCg oKCgoKCgoKCgIEEyoKCgIDGgoKCgoKCgoKCgoKCgIEQxPGJyPqBOoKCgoKCgoKCgoKCgoKCgoKAg NKCgoKCgoKCgoKCgoKAgQjSgoKAgM6CgoKCgoKCgoKCgoKAgQTOgoKAgMqCgoKCgoKCgoKCgoKAg RDI8YnI+CgoKoEOgoKCgoKCgoKCgoKCgoKCgoCA1oKCgoKCgoKCgoKCgoCBCNaCgoCA0oKCgoKCg oKCgoKCgoCBBNKCgoCAzoKCgoKCgoKCgoKCgoCBEMzxicj6gQ6CgoKCgoKCgoKCgoKCgoKCgIDag oKCgoKCgoKCgoKCgIEI2oKCgIDWgoKCgoKCgoKCgoKCgIEE1oKCgIDSgoKCgoKCgoKCgoKCgIEQ0 PGJyPqBDoKCgoKCgoKCgoKCgoKCgoKAgN6CgoKCgoKCgoKCgoKAgQjegoKAgNqCgoKCgoKCgoKCg oKAgQTagoKAgNaCgoKCgoKCgoKCgoKAgRDU8YnI+CgoKoEOgoKCgoKCgoKCgoKCgoKCgoCA4oKCg oKCgoKCgoKCgoCBCOKCgoCA3oKCgoKCgoKCgoKCgoCBBN6CgoCA2oKCgoKCgoKCgoKCgoCBENjxi cj6gQ6CgoKCgoKCgoKCgoKCgoKCgIDmgoKCgoKCgoKCgoKCgIEI5oKCgIDigoKCgoKCgoKCgoKCg IEE4oKCgIDegoKCgoKCgoKCgoKCgIEQ3PGJyPqBDoKCgoKCgoKCgoKCgoKCgoCAxMKCgoKCgoKCg oKCgoCBCMTCgoKAgOaCgoKCgoKCgoKCgoKAgQTmgoKAgOKCgoKCgoKCgoKCgoKAgRDg8YnI+CgoK oEigoKCgoKCgoKCgoKCgoKCgoCA3oKCgoKCgoKCgoKCgIEIxMaCgoCA2oKCgoKCgoKCgoKCgIEEx MKCgoCA1oKCgoKCgoKCgoKCgoCBEOTxicj6gSKCgoKCgoKCgoKCgoKCgoKCgIDigoKCgoKCgoKCg oKAgQjEyoKCgIDegoKCgoKCgoKCgoKAgQTExoKCgIDagoKCgoKCgoKCgoKAgRDEwPGJyPqBIoKCg oKCgoKCgoKCgoKCgoCAxMKCgoKCgoKCgoKCgoCBCMTOgoKAgOaCgoKCgoKCgoKCgoCBBMTKgoKAg OKCgoKCgoKCgoKCgoCBEMTE8YnI+CgoKoEigoKCgoKCgoKCgoKCgoKCgIDExoKCgoKCgoKCgoKCg IEIxNKCgIDEwoKCgoKCgoKCgoKCgIEExM6CgoCA5oKCgoKCgoKCgoKCgIEQxMjxicj6gSKCgoKCg oKCgoKCgoKCgoKCgIDWgoKCgoKCgoKCgoKAgQjE1oKCgIDSgoKCgoKCgoKCgoKAgQTE0oKCgIDOg oKCgoKCgoKCgoKAgRDEzPGJyPqBIoKCgoKCgoKCgoKCgoKCgoKAgM6CgoKCgoKCgoKCgoCBCMTag oKAgMqCgoKCgoKCgoKCgoCBBMTWgoKAgMaCgoKCgoKCgoKCgoCBEMTQ8YnI+CgoKoEOgoKCgoKCg oKCgoKCgoKCgoCA0oKCgoKCgoKCgoKCgIEIxN6CgoCAzoKCgoKCgoKCgoKCgIEExNqCgoCAyoKCg oKCgoKCgoKCgIEQxNTxicj6gSKCgoKCgoKCgoKCgoKCgoKAgMTigoKCgoKCgoKCgoKAgQjE4oKCg IDSgoKCgoKCgoKCgoKAgQTE3oKCgIDOgoKCgoKCgoKCgoKAgRDE2PGJyPqBIoKCgoKCgoKCgoKCg oKCgoCAxOKCgoKCgoKCgoKCgoCBCMTmgoKAgNKCgoKCgoKCgoKCgoCBBMTigoKAgM6CgoKCgoKCg oKCgoCBEMTc8YnI+CgoKoEigoKCgoKCgoKCgoKCgoKCgIDE4oKCgoKCgoKCgoKCgIEIyMKCgoCA0 oKCgoKCgoKCgoKCgIEExOaCgoCAzoKCgoKCgoKCgoKCgIEQxODxicj6gQ6CgoKCgoKCgoKCgoKCg oKCgIDKgoKCgoKCgoKCgoKAgQjIxoKCgIDGgoKCgoKCgoKCgoKAgQTIwoKCgIDOgoKCgoKCgoKCg oKAgRDE5PGJyPqBIoKCgoKCgoKCgoKCgoKCgoCAyMqCgoKCgoKCgoKCgoCBCMjKgoKAgMqCgoKCg oKCgoKCgoCBBMjGgoKAgMaCgoKCgoKCgoKCgoCBEMjA8YnI+CgoKoEigoKCgoKCgoKCgoKCgoKCg IDIyoKCgoKCgoKCgoKCgIEIyM6CgoCAyoKCgoKCgoKCgoKCgIEEyMqCgoCAxoKCgoKCgoKCgoKCg IEQyMTxicj6gQ2ygoKCgoKCgoKCgoKCgoKCgIDmgoKCgoKCgoKCgoKAgQjI0oKCgIDigoKCgoKCg oKCgoKAgQTIzoKCgIDegoKCgoKCgoKCgoKAgRDIyPGJyPqBDoKCgoKCgoKCgoKCgoKCgoCAyMqCg oKCgoKCgoKCgoCBCMjWgoKAgMqCgoKCgoKCgoKCgoCBBMjSgoKAgMaCgoKCgoKCgoKCgoCBEMjM8 YnI+CgoKoE+goKCgoKCgoKCgoKCgoKCgIDI2oKCgoKCgoKCgoKCgIEIyNqCgIDIyoKCgoKCgoKCg oKCgIEEyNaCgoCAyoKCgoKCgoKCgoKCgIEQyNDxicj6gT6CgoKCgoKCgoKCgoKCgoKAgMjagoKCg oKCgoKCgoKAgQjI3oKAgMjKgoKCgoKCgoKCgoKAgQTI2oKCgIDKgoKCgoKCgoKCgoKAgRDI1PGJy PqBDoKCgoKCgoKCgoKCgoKCgoCAyOKCgoKCgoKCgoKCgoCBCMjigoCAyNqCgoKCgoKCgoKCgoCBB MjegoCAyMqCgoKCgoKCgoKCgoCBEMjY8YnI+CgoKoEigoKCgoKCgoKCgoKCgoKCgIDI5oKCgoKCg oKCgoKCgIEIyOaCgIDI4oKCgoKCgoKCgoKCgIEEyOKCgIDI2oKCgoKCgoKCgoKCgIEQyNzxicj6g SKCgoKCgoKCgoKCgoKCgoKAgMjmgoKCgoKCgoKCgoKAgQjMwoKAgMjigoKCgoKCgoKCgoKAgQTI5 oKAgMjagoKCgoKCgoKCgoKAgRDI4PGJyPqBIoKCgoKCgoKCgoKCgoKCgoCAyOaCgoKCgoKCgoKCg oCBCMzGgoCAyOKCgoKCgoKCgoKCgoCBBMzCgoCAyNqCgoKCgoKCgoKCgoCBEMjk8YnI+CgoKPGJy PqCgIEIxoKCgoKCgoKCgoKCgIDEuMjQ3MTgwPGJyPqCgIEIyoKCgoKCgoKCgoKCgIDEuNDM3MjQw PGJyPqCgIEIzoKCgoKCgoKCgoKCgIDEuMzg2NjkwPGJyPqCgIEI0oKCgoKCgoKCgoKCgIDEuMzU4 NzAxPGJyPqCgIEI1oKCgoKCgoKCgoKCgIDEuNDExODA1PGJyPqCgIEI2oKCgoKCgoKCgoKCgIDEu NDAzMDg1PGJyPqCgIEI3oKCgoKCgoKCgoKCgIDEuMzk1NjYzPGJyPqCgIEI4oKCgoKCgoKCgoKCg IDEuMzk0NDQ3PGJyPgoKCqCgIEI5oKCgoKCgoKCgoKCgIDEuMzk1ODU0PGJyPqCgIEIxMKCgoKCg oKCgoKCgIDEuMzkzMjc1PGJyPqCgIEIxMaCgoKCgoKCgoKCgIDEuMDgzODEyPGJyPqCgIEIxMqCg oKCgoKCgoKCgIDEuMDg1MjYzPGJyPqCgIEIxM6CgoKCgoKCgoKCgIDEuMDg1MjM1PGJyPqCgIEIx NKCgoKCgoKCgoKCgIDEuMDg2NzcyPGJyPqCgIEIxNaCgoKCgoKCgoKCgIDEuMDI5MjE0PGJyPqCg IEIxNqCgoKCgoKCgoKCgIDEuMDgzNjUwPGJyPgoKCqCgIEIxN6CgoKCgoKCgoKCgIDEuNTA3NjU5 PGJyPqCgIEIxOKCgoKCgoKCgoKCgIDEuMDkyNTkyPGJyPqCgIEIxOaCgoKCgoKCgoKCgIDEuMDk2 NDkxPGJyPqCgIEIyMKCgoKCgoKCgoKCgIDEuMDk0NTk1PGJyPqCgIEIyMaCgoKCgoKCgoKCgIDEu NTQxNDEzPGJyPqCgIEIyMqCgoKCgoKCgoKCgIDEuMDk2MDU3PGJyPqCgIEIyM6CgoKCgoKCgoKCg IDEuMDkxMTk2PGJyPqCgIEIyNKCgoKCgoKCgoKCgIDEuNzU3MjI4PGJyPgoKCqCgIEIyNaCgoKCg oKCgoKCgIDEuNTE1MTQxPGJyPqCgIEIyNqCgoKCgoKCgoKCgIDEuMjEyOTkyPGJyPqCgIEIyN6Cg oKCgoKCgoKCgIDEuMzU2MTU5PGJyPqCgIEIyOKCgoKCgoKCgoKCgIDEuNDQwNzgxPGJyPqCgIEIy OaCgoKCgoKCgoKCgIDEuMDkwNDExPGJyPqCgIEIzMKCgoKCgoKCgoKCgIDEuMDkzNDU0PGJyPqCg IEIzMaCgoKCgoKCgoKCgIDEuMDkzMTAxPGJyPqCgIEExoKCgoKCgoKCgoCAxMjMuODc3MzY2PGJy PgoKCqCgIEEyoKCgoKCgoKCgoCAxMjMuODIzNzU0PGJyPqCgIEEzoKCgoKCgoKCgoCAxMjAuMTQ4 NjgzPGJyPqCgIEE0oKCgoKCgoKCgoCAxMzAuMzAyMDc0PGJyPqCgIEE1oKCgoKCgoKCgoCAxMjMu Mjg2ODA4PGJyPqCgIEE2oKCgoKCgoKCgoCAxMjAuNTUwMjE4PGJyPqCgIEE3oKCgoKCgoKCgoCAx MTkuNzAwMzMyPGJyPqCgIEE4oKCgoKCgoKCgoCAxMjAuNjI2NTM0PGJyPqCgIEE5oKCgoKCgoKCg oCAxMTkuMzk2MjExPGJyPgoKCqCgIEExMKCgoKCgoKCgoCAxMjAuMzkwNjEwPGJyPqCgIEExMaCg oKCgoKCgoCAxMjAuMTUxNTQ1PGJyPqCgIEExMqCgoKCgoKCgoCAxMjAuMjQyMTUzPGJyPqCgIEEx M6CgoKCgoKCgoCAxMTkuNzU5NDgxPGJyPqCgIEExNKCgoKCgoKCgoCAxMTIuMTA1MDY0PGJyPqCg IEExNaCgoKCgoKCgoCAxMTguMzE5NzEwPGJyPqCgIEExNqCgoKCgoKCgoCAxMTkuNzQzNTIzPGJy PqCgIEExN6CgoKCgoKCgoCAxMDkuNTU0OTA1PGJyPgoKCqCgIEExOKCgoKCgoKCgoCAxMTEuNTMy ODkzPGJyPqCgIEExOaCgoKCgoKCgoCAxMTEuNjk1MzUyPGJyPqCgIEEyMKCgoKCgoKCgoCAxMTcu ODU5MTEzPGJyPqCgIEEyMaCgoKCgoKCgoCAxMDguNTcxMTI2PGJyPqCgIEEyMqCgoKCgoKCgoCAx MDcuMDczMDc2PGJyPqCgIEEyM6CgoKCgoKCgoCAxMTkuNjY1MDU2PGJyPqCgIEEyNKCgoKCgoKCg oCAxMTMuNTk4OTUzPGJyPqCgIEEyNaCgoKCgoKCgoCAxMjQuOTY2MzA5PGJyPgoKCqCgIEEyNqCg oKCgoKCgoCAxMTEuODMxMTc1PGJyPqCgIEEyN6CgoKCgoKCgoCAxMTUuODA4NDE3PGJyPqCgIEEy OKCgoKCgoKCgoCAxMDUuMzYyMzY1PGJyPqCgIEEyOaCgoKCgoKCgoCAxMTAuMzU3MzAyPGJyPqCg IEEzMKCgoKCgoKCgoCAxMTAuMzAzMzY0PGJyPqCgIEQxoKCgoKCgoKCgoKCgIDEuOTQ1MDcxPGJy PqCgIEQyoKCgoKCgoKCgoKAgLTAuMjMzMjMyPGJyPqCgIEQzoKCgoKCgoKCgoCAxNzkuMTY0NzI4 PGJyPgoKCqCgIEQ0oKCgoKCgoKCgoCAtNDMuMTMyNTkxPGJyPqCgIEQ1oKCgoKCgoKCgIC0xNzgu MzY2NTQ0PGJyPqCgIEQ2oKCgoKCgoKCgoKCgIDEuMzIyODAwPGJyPqCgIEQ3oKCgoKCgoKCgoKCg IDAuMjE1NTA4PGJyPqCgIEQ4oKCgoKCgoKCgoKAgLTEuMTI1ODc3PGJyPqCgIEQ5oKCgoKCgoKCg oKAgLTAuMTg0NDU0PGJyPqCgIEQxMKCgoKCgoKCgoCAxNzkuOTg2NzQzPGJyPqCgIEQxMaCgoKCg oKCgoCAxNzkuNDk5ODU5PGJyPgoKCqCgIEQxMqCgoKCgoKCgIC0xNzkuMDQ2ODEyPGJyPqCgIEQx M6CgoKCgoKCgoKAgLTMuNzIxMDE1PGJyPqCgIEQxNKCgoKCgoKCgIC0xNzYuNTc2NzQ4PGJyPqCg IEQxNaCgoKCgoKCgIC0xNzguODIxMDgxPGJyPqCgIEQxNqCgoKCgoKCgoKAgMjAuMzI2MTk1PGJy PqCgIEQxN6CgoKCgoKCgoCAtOTguNTE5ODI4PGJyPqCgIEQxOKCgoKCgoKCgoCAxNDAuOTQxNTc2 PGJyPqCgIEQxOaCgoKCgoKCgIC0xNzcuOTg2Mjc2PGJyPgoKCqCgIEQyMKCgoKCgoKCgoCAxMDgu NTM2NzAxPGJyPqCgIEQyMaCgoKCgoKCgoKAgLTkuNjMyNTI1PGJyPqCgIEQyMqCgoKCgoKCgoCAx NzkuNzI4MDgyPGJyPqCgIEQyM6CgoKCgoKCgIC0xMjkuMzgyNTEzPGJyPqCgIEQyNKCgoKCgoKCg oKAgODQuOTQ0ODg0PGJyPqCgIEQyNaCgoKCgoKCgoCAtOTQuNTU3OTg4PGJyPqCgIEQyNqCgoKCg oKCgoCAxNzguNzcwMjg1PGJyPqCgIEQyN6CgoKCgoKCgoCAxNzkuMzU0NDY0PGJyPgoKCqCgIEQy OKCgoKCgoKCgoCAtNjAuOTgwMDYyPGJyPqCgIEQyOaCgoKCgoKCgoKAgNTkuODExMjI1PGJyPjxi cj4kREVMPGJyPmRlbGV0ZSAxIG9yYml0YWxzPGJyPqCgIDM0Nzxicj4kRU5EPGJyPjxicj4tLS0t RU9GLS0tLTxicj48YnI+PGJyPjxkaXY+PGRpdj4KPGJyPgpBbnkgaGVscCB3b3VsZCBiZSBtdWNo IGFwcHJlY2lhdGVkLiBUaGFua3MgaW4gYWR2YW5jZS48YnI+Cjxicj4KQ2hlZXJzLDxicj48YnI+ PC9kaXY+PC9kaXY+RXN0ZWJhbiBHYWJyaWVsIFZlZ2EgSGlzc2k8YnI+wXJlYSBkZSBRde1taWNh IEbtc2ljYTxicj5EZXBhcnRhbWVudG8gZGUgUXXtbWljYTxicj5Vbml2ZXJzaWRhZCBOYWNpb25h bCBkZSBTYW4gTHVpczxicj5BcmdlbnRpbmE8YnI+PGJyPgo8L2Jsb2NrcXVvdGU+PC9kaXY+PGJy Pgo= --bcaec53965847cd54004a50c6adc-- From owner-chemistry@ccl.net Mon Jun 6 17:36:01 2011 From: "Miguel Quiliano Meza rifaximina!A!gmail.com" To: CCL Subject: CCL:G: How to build a linux cluster for computational chemistry purposes?, HELP Message-Id: <-44853-110606142033-28950-NUhZQ6ttpDQC1FhrZ1KKkA]^[server.ccl.net> X-Original-From: Miguel Quiliano Meza Content-Type: multipart/alternative; boundary=00151774104a0ce00a04a50f2771 Date: Mon, 6 Jun 2011 14:20:04 -0400 MIME-Version: 1.0 Sent to CCL by: Miguel Quiliano Meza [rifaximina .. gmail.com] --00151774104a0ce00a04a50f2771 Content-Type: text/plain; charset=ISO-8859-1 Hi Jun. Excellent, as you can understand... I will be waiting..!! impatienly. Of course, I going to share with you all my "mistakes" during my experience. Best regards. Miguel Quiliano 2011/6/4 Jun Zhang coolrainbowa/yahoo.cn > Hello Karen: > > Thank you for your suggestions. > > The document is in fact a summary of my early works (2009~2010) when I > started to build clusters for my lab. After the cluster being stable and > relatively good efficiency, I began to work in computational chemistry and > some programming, seldomly trying new techniques in clusters (such as Rocks, > Lustre, Slurm, etc). > > Since I am far from an "expert" in cluster building, my document has to > wait for a long time before publishing until its author becoming more > "professional" in the field. Just a joke. If the needs are really high, I > will try to put it into English and be very happy to share it . > > Cheers up! > > Jun Zhang > Nankai University > coolrainbow..yahoo.cn > > --- *Karen.Green..sanofi-aventis.com * > > > Karen.Green..sanofi-aventis.com Karen.Green..sanofi-aventis.com > RE: G: How to build a linux cluster for computational chemistry purposes?, > HELP > coolrainbow..yahoo.cn > > Dear Jun, > > Have you ever considered translating it into English and publishing with a > technical/scientific publisher like McGraw-Hill? > (It seems that your hard work could benefit others and also maybe yourself > financially.) > > I recall in the past that a professor of mine had designed a course for > upper-level undergraduates that had no textbook because he said that none > addressed his needs. > I asked him why he didn't publish it since he had already done the work. > Now that book is a classic medicinal chemistry textbook (The Organic > Chemistry of Drug Design and Drug Action). > > I get the same feeling about your work referenced in your email. > > Just a thought (although I am not a publisher but a fellow research > scientist), > Karen > > ------------------------------ > *From:* owner-chemistry+karen.green==sanofi-aventis.com..ccl.net [mailto: > owner-chemistry+karen.green==sanofi-aventis.com..ccl.net] *On Behalf Of *Jun > Zhang coolrainbow]*[yahoo.cn > *Sent:* Thursday, June 02, 2011 7:31 PM > *To:* Green, Karen R&D/US > > *Subject:* CCL:G: How to build a linux cluster for computational chemistry > purposes?, HELP > > Hi Miguel Quiliano: > > I had ever written a very detailed document on cluster building, but > it was written in Chinese rather than in English so I don't know whether it > can help you... If you need it, I can send you by e-mail. > > Good Luck! > > Jun Zhang > Nankai University > coolrainbow(_)yahoo.cn > > > Dear community. > > After... talk.. and talk.. with my boss, I convinced him to build a linux > cluster for computational chemistry purposes, in other words... to use > Gaussian03. So now I have 80 cores at my disposal. We also have TCP/LINDA. > > Could you please recommend me, one operative system and some online guide > to build it or book? Personal experiences are welcome. > > Thanks in advance. > > Miguel Quiliano. > > --00151774104a0ce00a04a50f2771 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Jun.

Excellent, as you can understand... I will be waiting..!! im= patienly.

Of course, I going to share with you all my "mistakes= " during my experience.

Best regards.

Miguel Quiliano

2011/6/4 Jun Zhang coolrainbowa/yahoo.cn <owner-chemistry[*]ccl.net>
Hello=C2=A0 Karen:
=C2=A0
Thank you for your suggestions.
=C2=A0
The document is in fact a summary of my early works (2009~2010) when I= started to build clusters for my lab. After the cluster being stable and r= elatively=C2=A0good efficiency, I began to work in computational chemistry = and some programming, seldomly trying new techniques in clusters (such as R= ocks, Lustre, Slurm, etc).
=C2=A0
Since I am far from an "expert" in cluster building, my=C2= =A0document has to wait for a long time before publishing until its author = becoming more "professional" in the fiel= d. Just a joke. If the needs=C2=A0are really high, I will try to put it int= o English and be very happy to share it .
=C2=A0
Cheers up!

Jun Zhang
Nankai University
coolrainbow..<= a href=3D"http://yahoo.cn" target=3D"_blank">yahoo.cn

--- = Kar= en.Green..sanofi-aventis.com <Karen.Green..sanofi-aventis.com>

=C2=A0Karen.Green..sanofi-aventis.com Karen.Green..san= ofi-aventis.com
=C2=A0RE: G: How to build a linux cluster for computational chemistry purpo= ses?, HELP
=C2=A0coolrainbow..yahoo.cn

Dear Jun,
=C2=A0
Have you ever considered translating it into English and publi= shing with a technical/scientific publisher like McGraw-Hill?=
(It seems that your hard work could benefit others and also ma= ybe yourself financially.)
=C2=A0
I recall in the past that a professor of mine had designed a c= ourse for upper-level undergraduates that had no textbook because he said t= hat none addressed his needs.
I asked him why he didn't publish it since he had already = done the work.=C2=A0 Now that book is a classic medicinal chemistry textboo= k (The Organic Che= mistry of Drug Design and Drug Action).
=C2=A0
I get the same feeling about your work referenced in your emai= l.
=C2=A0
Just a thought= (although I am not a publisher but a fellow research scientist),
Karen

From: owner-chemistry+karen.green= =3D=3Dsanofi-aventis.com..ccl.net [mailto:owner-chemistry+karen.gre= en=3D=3Dsanofi-aventis.com..<= a href=3D"http://ccl.net" target=3D"_blank">ccl.net] On Behalf Of Jun Zhang coolrainbow]*[yah= oo.cn
Sent: Thursday, June 02, 2011 7:31 PM
To: Green, Karen R&a= mp;D/US

Subject: CCL:G: How to build a linux cl= uster for computational chemistry purposes?, HELP

Hi Miguel Quiliano:
=C2=A0
=C2=A0=C2=A0=C2=A0=C2=A0 I had ever written a very detailed document= =C2=A0on cluster building, but it was written in Chinese rather than=C2=A0i= n English so I don't know whether it can help you... If you need it, I = can send you by e-mail.
=C2=A0
Good Luck!

Jun Zhang
Nankai University
coolrainbow(_)yahoo.cn


Dear community.

After... talk.. and talk.. with my boss, I convinced him to build a linux cluster= for computational chemistry purposes, in other words... to use Gaussian03.= So now I have 80 cores at my disposal. We also have TCP/LINDA.
Could you please recommend me, one operative system and some online gui= de to build it or book? Personal experiences are welcome.

Thanks in = advance.

Miguel Quiliano.

--00151774104a0ce00a04a50f2771--