From owner-chemistry@ccl.net Fri Sep 19 08:16:01 2008 From: "Grant Hill hilljg===cardiff.ac.uk" To: CCL Subject: CCL:G: MP2 is crashing Message-Id: <-37776-080919081049-7732-5EyOrwSab3Xz7iijV9k+mw[-]server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Fri, 19 Sep 2008 09:24:24 +0100 Mime-Version: 1.0 (Apple Message framework v929.2) Sent to CCL by: Grant Hill [hilljg : cardiff.ac.uk] On 19 Sep 2008, at 00:36, sumit mukherjee sooomitin . hotmail.com wrote: > > .rwf file in "Scratch" folder was showing a size of 18.0 GB when > Gaussian crashed!!! i am using AMD Athlon 64 processor 4000+ 2.41 > GHz with 3.5 GB of RAM. is there anyway i can make this calculation > successful? please help! thank you. Is your copy of Gaussian (the actual software, not your machine) compiled as 64 bit? If not you'll run into problems once you get to around 16 GB file sizes. That also assumes a 64-bit OS. You could try increasing the amount of RAM available to the job as this may force more of the calculation to be performed directly rather than storing integrals on disk. HTH, Grant From owner-chemistry@ccl.net Fri Sep 19 10:12:01 2008 From: "Trond SAUE tsaue{}chimie.u-strasbg.fr" To: CCL Subject: CCL: Dirac08 is released Message-Id: <-37777-080919100948-22923-WLKTcWMloimdmWILcHdCGA(!)server.ccl.net> X-Original-From: "Trond SAUE" Date: Fri, 19 Sep 2008 10:09:44 -0400 Sent to CCL by: "Trond SAUE" [tsaue _ chimie.u-strasbg.fr] Dear colleagues, it is a pleasure to announce that DIRAC08, the new release of "Dirac, a relativistic ab initio electronic structure program" is now ready for download. Some of the additional features of DIRAC08 relative to the DIRAC04 release are * A one-step exact two-component Hamiltonian (X2C) * Relativistic Green's function (propagator) module RELADC for the calculation of ionization energies * Possibility to include the Gaunt interaction in HF calculations * Implementation of several new density functionals * Linear and quadratic response DFT * Addition of the latest Dyall basis sets and more non-relativistic basis sets to the basis library * Analysis by means of fragment orbitals * New parallelization of the MOLTRA module with reduced I/O * Parallelization of the LUCITA CI module Some of the most important regular features are listed below. * Methods available: o Hartree-Fock o Density Functional Theory o Coupled Cluster o Configuration Interaction o Moeller-Plesset Perturbation Theory * Hamiltonians available: o 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling) o 4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF) o 4c spin-free Dirac-Coulomb (scalar relativistic effects only) o 4c Levy-Leblond (nonrelativistic) o 2c X2C, the one-step exact two-component Hamiltonian o 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0)) * Molecular properties: o Up to quadratic response properties at the Hartree-Fock and DFT level o First order properties with MP2 o Core excitation energies in the static exchange (STEX) approximation. o Ionization energies at the ADC(3) level of theory. * Efficiency: o Full symmetry handling for linear molecules (otherwise up to D2h) o Parallelization using MPI library calls (MPI should be preinstalled) Dirac is freely available to the academic community, and can be obtained from http://dirac.chem.sdu.dk/. For news, the manual and more, check out our new Wiki pages at http://wiki.chem.vu.nl/dirac On behalf of the Dirac author group, T. Saue L. Visscher H. J. Aa. Jensen From owner-chemistry@ccl.net Fri Sep 19 11:42:01 2008 From: "Mahesh Sundararajan maheshsrajan-x-gmail.com" To: CCL Subject: CCL: Heme parameters Message-Id: <-37778-080919113840-24168-KSvuA2Sy/W+X/LkBREO++g*|*server.ccl.net> X-Original-From: "Mahesh Sundararajan" Content-Type: multipart/alternative; boundary="----=_Part_7717_8021575.1221838709458" Date: Fri, 19 Sep 2008 17:38:29 +0200 MIME-Version: 1.0 Sent to CCL by: "Mahesh Sundararajan" [maheshsrajan_-_gmail.com] ------=_Part_7717_8021575.1221838709458 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCL members, I am unable to find MM heme parameters using OPLS-aa force field. Please note that I am using GROMACS sofware. Can someone help me in this regard. Thanks in advance, Kind Regards, Mahesh S -- Dr Mahesh. Sundararajan, Institute of Physical and Theoretical Chemstry, University of Bonn, Bonn - 53115 Germany ------=_Part_7717_8021575.1221838709458 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear CCL members,
 
                            I am unable to find MM heme parameters using OPLS-aa force field. Please note that I am using GROMACS sofware.
 
Can someone help me in this regard.
 
Thanks in advance,
 
Kind Regards,
Mahesh S

--
Dr Mahesh. Sundararajan,
Institute of Physical and Theoretical Chemstry,
University of Bonn,
Bonn - 53115
Germany
------=_Part_7717_8021575.1221838709458-- From owner-chemistry@ccl.net Fri Sep 19 16:00:00 2008 From: "Curt M. Breneman brenec.:.rpi.edu" To: CCL Subject: CCL: ACS National Meeting in Salt Lake City: Symposium Announcement - "Nanomaterials Modeling and Informatics" Message-Id: <-37779-080919155222-12847-mDNFcwQC/VKkPqH+CA4kDQ\a/server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Fri, 19 Sep 2008 14:36:42 -0400 MIME-Version: 1.0 Sent to CCL by: "Curt M. Breneman" [brenec:+:rpi.edu] Dear Simulators, Quantum Mechanics, and Informatics practitioners, This message is to announce the creation of the "Nanomaterials Modeling and Informatics" symposium that will take place within the COMP Division program of the ACS National Meeting in Salt Lake City, UT March 22-29, 2009. While this is a new program area for the COMP Division, it is an emerging area and directly aligned with the "Nanoscience" theme of this ACS meeting. Since Nanomaterials Modeling and Informatics is a rapidly developing field, we are providing a venue for people to present their latest work in this area. Note: This announcement is deliberately broad because we envision the symposium to be rich in diverse methodologies and preliminary results, and will include discussions of current "Best" practices in all aspects of the computational modeling of nanotubes and nanocomposite materials. Sincerely, Curt Breneman Treasurer, ACS COMP Division RPI Chemistry Director, RECCR Center