From owner-chemistry@ccl.net Tue Jul 26 00:26:00 2011 From: "Richard Leo Wood rwoodphd]|[msn.com" To: CCL Subject: CCL: MM2 code Message-Id: <-45148-110726002255-9045-H4GfxyatwKBbp35/necG+g]_[server.ccl.net> X-Original-From: "Richard Leo Wood" Date: Tue, 26 Jul 2011 00:22:51 -0400 Sent to CCL by: "Richard Leo Wood" [rwoodphd^msn.com] Hi all, Does anyone know where I can find the MM2 source code? I'd like to make some modifications to it and so I need the source. Thank you in advance, Richard From owner-chemistry@ccl.net Tue Jul 26 04:46:00 2011 From: "Manuel Melle Franco manuelmelle(~)gmail.com" To: CCL Subject: CCL: MM2 code Message-Id: <-45149-110726044052-25111-K6On1L9veuAbMNKbMh3bNw-*-server.ccl.net> X-Original-From: Manuel Melle Franco Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 26 Jul 2011 09:40:23 +0100 MIME-Version: 1.0 Sent to CCL by: Manuel Melle Franco [manuelmelle%gmail.com] Dear Richard, Tinker is free, includes mm2, and has a very clear and well organized source code: http://dasher.wustl.edu/tinker/ If I remember right, mm2 was also available directly from Allinger's pages but I cannot find it anymore. regards Manuel ____________________________________________________________ Mohandas K. Gandhi often changed his mind publicly.  An aide once asked him how he could so freely contradict this week what he had said just last week.  The great man replied that it was because this week he knew better. ____________________________________________________________ Manuel Melle-Franco, Ph.D. Investigador Auxiliar do Requimte Theoretical and Computational Chemistry Group Chemistry Department Faculty of Sciences University of Porto Rua do Campo Alegre,687 4169-007 Porto Portugal. --------------------------------------------------------- A mind all logic is like a knife all blade. It makes the hand bleed that uses it. Rabindranath Tagore --------------------------------------------------------- On Tue, Jul 26, 2011 at 5:22 AM, Richard Leo Wood rwoodphd]|[msn.com wrote: > > Sent to CCL by: "Richard Leo Wood" [rwoodphd^msn.com] > Hi all, > > Does anyone know where I can find the MM2 source code?  I'd like to make some modifications to it and so I need the source. > > Thank you in advance, > Richard>      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 Tue Jul 26 10:34:00 2011 From: "Adel El-Azhary azhary_._ksu.edu.sa" To: CCL Subject: CCL:G: MP2 binding energy Message-Id: <-45150-110726103130-12472-43h8eXmuNQNdqi/yCtRj2g[*]server.ccl.net> X-Original-From: "Adel El-Azhary" Date: Tue, 26 Jul 2011 10:31:27 -0400 Sent to CCL by: "Adel El-Azhary" [azhary:_:ksu.edu.sa] Dear All: I am confused as to how calculate the binding energy at the MP2 level from the Gaussian output file. Where I can find the MP2 counterpoise corrected energy of the complex and the two fragments constituting the complex in the Gaussian output file. Thanking you for your cooperation Best regards, Adel El-Azhary From owner-chemistry@ccl.net Tue Jul 26 12:17:00 2011 From: "Rachelle Joyce Bienstock biensto1 . niehs.nih.gov" To: CCL Subject: CCL: ACS Division of Chemical Information Planning Meeting Message-Id: <-45151-110726111736-12949-1Y4f+70cj8GKpcOsowGMHw]-[server.ccl.net> X-Original-From: "Rachelle Joyce Bienstock" Date: Tue, 26 Jul 2011 11:17:32 -0400 Sent to CCL by: "Rachelle Joyce Bienstock" [biensto1 _ niehs.nih.gov] Hi Everyone: If you are attending the ACS Fall meeting in Denver, you are all cordially invited to attend the Division of Chemical Information (CINF) Program planning meeting to be held on Saturday, August 27 at the Colorado Convention Center 1:00 PM to 4:00 PM - Programming Committee Meeting - Room 705. If you attend , you will be able to contribute and shape the CINF Division Program at future national meetings as well as ask questions regarding the details of organizing and chairing symposia. Please come (don't be put off by the 3 hour time allotment....the meeting really won't last THAT long :)) If you have any questions or programming suggestions or are interesting in participating in the committee but will not be in Denver, please email me at rachelleb1[-]gmail.com I hope to meet and see you all in Denver! Rachelle Bienstock From owner-chemistry@ccl.net Tue Jul 26 13:53:00 2011 From: "rocky walden rocky.walden19-.-gmail.com" To: CCL Subject: CCL: Reg: Configuration of a group of computers for Speeding up calculations Message-Id: <-45152-110726134954-4517-ccJjf5hqMvIjVPZk7weT9Q+*+server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=00163646d540bb6a4304a8fc8eab Date: Tue, 26 Jul 2011 23:19:46 +0530 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19]*[gmail.com] --00163646d540bb6a4304a8fc8eab Content-Type: text/plain; charset=ISO-8859-1 Dear CCL folks, I have 3 Laptop machines which operate 24X7 , so i am planning to group them together and try to make a small group so that i can use them for exhaustive calculations. My lappy configuration. Intel Dualcore 1.86 GHz,160GB HDD,1GB RAM Intel Corei7, (quad core) 1.60Ghz, 6GB RAM, 650 GBHDD, 1 GB Graphics ATI Mobil radon Intel Corei5 4GB RAM 350GB,HDD, 512 ATI Radon. All these lappys have windows 7 Ultimate OS I have license versions of various computational chemistry (DESMOND,GROMACS, ABINTIO, )suites, can i set up a home cluster ? Can any one give me some ideas Thanks Rocky --00163646d540bb6a4304a8fc8eab Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL folks,

=A0=A0=A0 I have 3 Laptop machines which operate 24X= 7 , so i am planning to group them together and try to make a small group s= o that i can use them for exhaustive calculations.

My lappy configur= ation.
Intel Dualcore 1.86 GHz,160GB HDD,1GB RAM
Intel Corei7, (quad core) 1.60= Ghz, 6GB RAM, 650 GBHDD, 1 GB=A0 Graphics ATI Mobil radon
Intel Corei5= =A0 4GB RAM 350GB,HDD, 512 ATI Radon.

All these lappys have windows = 7 Ultimate OS

I have license versions of various computational chemistry (DESMOND,GRO= MACS, ABINTIO, )suites, can i set up a home cluster ?
Can any one give = me some ideas


Thanks
Rocky
--00163646d540bb6a4304a8fc8eab-- From owner-chemistry@ccl.net Tue Jul 26 14:47:01 2011 From: "Jussi Lehtola jussi.lehtola*o*helsinki.fi" To: CCL Subject: CCL: Reg: Configuration of a group of computers for Speeding up calculations Message-Id: <-45153-110726144418-27523-3Bgv28Vz/0h018aNY8dyaA_-_server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 26 Jul 2011 21:44:07 +0300 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola * helsinki.fi] On Tue, 26 Jul 2011 23:19:46 +0530 "rocky walden rocky.walden19-.-gmail.com" wrote: > Dear CCL folks, > > I have 3 Laptop machines which operate 24X7 , so i am planning to > group them together and try to make a small group so that i can use > them for exhaustive calculations. > > My lappy configuration. > Intel Dualcore 1.86 GHz,160GB HDD,1GB RAM > Intel Corei7, (quad core) 1.60Ghz, 6GB RAM, 650 GBHDD, 1 GB Graphics > ATI Mobil radon > Intel Corei5 4GB RAM 350GB,HDD, 512 ATI Radon. > > All these lappys have windows 7 Ultimate OS > > I have license versions of various computational chemistry > (DESMOND,GROMACS, ABINTIO, )suites, can i set up a home cluster ? > Can any one give me some ideas You are running Windows 7, which is AFAIK unusable for cluster operation. Basically you could use some of the ready-made cluster linux distros that run from a CD, but there's really no sense in trying to set up a cluster with this kind of heterogeneous hardware, especially with a very slow interconnect (probably 100 MB ethernet). You'll be any way restricted to running trivially parallel calculations. The best you can do is just run separate calculations on each computer (and maybe install some OS that is more capable for scientific computing)... -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola|helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola|helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Tue Jul 26 17:39:01 2011 From: "Giuseppe Mallia g.mallia^^^imperial.ac.uk" To: CCL Subject: CCL: MSSC2011 - London Edition - Registration deadline approaching Message-Id: <-45154-110726173434-2351-Ks4zecGw+8ZjgCaGmYyxCw|server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 26 Jul 2011 17:34:31 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia-#-imperial.ac.uk] The registration deadline is approaching. Please register if you need to apply for a visa and/or to book your accommodation. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2011 - Ab initio Modelling in Solid State Chemistry London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL http://www.cse.scitech.ac.uk/events/MSSC2011/ London (UK), September 19-23, 2011 Directors: N.M. Harrison - G. Mallia The week long school is designed for CRYSTAL users, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL09 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~