From owner-chemistry@ccl.net Sat Mar 11 00:03:00 2006 From: "Roy Jensen rjensen|,|consol.ca" To: CCL Subject: CCL: Norming energies of different entities... Message-Id: <-31173-060310234239-19843-70BBs2rRWWfr8XfrM1JYMw-$-server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 10 Mar 2006 21:42:31 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [rjensen^consol.ca] Okay...this is good... >E = 0.000 for the total energy is when all nuclei and all electrons are >moved to an infinite distances from each other. How would I calculate the difference between E = 0 for C2 and E = 0 for N2? This will solve my problem of vertically scaling the MO energies. Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan College Edmonton, AB T5J 4S2 780.633.3915 On Thu, 9 Mar 2006 17:04:22 -0500, you wrote: >Sent to CCL by: Brian Salter-Duke [b_duke,octa4.net.au] >On Wed, Mar 08, 2006 at 10:41:35PM -0500, Roy Jensen rjensen^^^consol.ca wrote: >> Sent to CCL by: Roy Jensen [rjensen]*[consol.ca] >> All >> >> A pedagogical question... >> >> Given calculations on a series of diatomic entities -- B2, C2, N2, O2, >> and F2 -- is there any way to know how the orbital energies relate >> between these species? I want to create a figure that accurately >> presents all the MO diagrams. > >I am not sure what you want here. > >> On a second note, what does zero energy (E = 0.0000 Hartree) >> correspond to? > >E = 0.000 for the total energy is when all nuclei and all electrons are >moved to an infinite distances from each other. > >Regards, Brian. > > >> Thanks, >> Dr. Roy Jensen >> (==========)-----------------------------------------¤ >> Chemistry, Grant MacEwan College >> Edmonton, AB T5J 4S2 >> 780.633.3915> >> >> From owner-chemistry@ccl.net Sat Mar 11 12:57:00 2006 From: "Alexander Martins Silva alex.msilva],[uol.com.br" To: CCL Subject: CCL:G: Parallel G03 Message-Id: <-31174-060311114842-12778-+Lrp0oyYXtwpPJYt7zBNTA#server.ccl.net> X-Original-From: Alexander Martins Silva Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 11 Mar 2006 15:52:39 +0000 MIME-Version: 1.0 Sent to CCL by: Alexander Martins Silva [alex.msilva-,-uol.com.br] Hi, Recently, we have finished our linux cluster building and we have installed the suites G03/Linda Tcp. All the serial jobs without any problem. However, the parallel ones show a problem in the execution of the first parallelized link, l302.exel, and the jobs stop. The error message is the following: (...) executing ntsnet /../../../bin/Lindalauncher /tmp/xxxx l302.exel: machine.c:365: _l_md_post_local_recv: Assertion `!local_recv_sanity' failed. eval server 0 on at1.cluster.ime.eb.br has dropped it's connection I really do not know how to solve this problem. Any sugestion or advice is welcome. Thanks in advance, Alexander. P.S.: Details about our cluster: 1 AMD/Athlon XP server and Intel/P4 clients. All machines running Suse 9.3 From owner-chemistry@ccl.net Sat Mar 11 18:21:00 2006 From: "Vanessa Oklejas voklejas .. stanford.edu" To: CCL Subject: CCL: Force field parameters for unnatural amino acids Message-Id: <-31175-060311181956-27371-G8zJQe1fF5fM8it41CrSKg(0)server.ccl.net> X-Original-From: "Vanessa Oklejas" Date: Sat, 11 Mar 2006 18:19:50 -0500 Sent to CCL by: "Vanessa Oklejas" [voklejas]|[stanford.edu] Hi All, Does anyone know a good resource for finding parameters for unnatural amino acids? In particular, I'm having trouble assigning parameters (torsional, Urey-Bradley and improper torsional parameters)for 4-fluorophenylalanine for OPLSAA parameter file. I can't find anything in the literature that lists the aforementioned parameters for fluorophenylalanine. If there is no such resource can anyone reccommend the best method for determining these values? Thanks, Vanessa voklejas+/-stanford.edu From owner-chemistry@ccl.net Sat Mar 11 20:43:00 2006 From: "sridhar vaddadi sv0037 _ unt.edu" To: CCL Subject: CCL: question on hyperfine splitting Message-Id: <-31176-060310205949-30417-c6ioyNUdbtCKRcbcEjUptw#%#server.ccl.net> X-Original-From: "sridhar vaddadi" Date: Fri, 10 Mar 2006 20:59:48 -0500 Sent to CCL by: "sridhar vaddadi" [sv0037[*]unt.edu] Hello all, this is my first email. I am trying to calculate proton hyperfine splitting calculations for an imide complex. but according to literature survey hyperfine splitting is sum of contact splitting and dipolar splitting. can anybody suggest me how to calculate dipolar splitting. regards sridhar vaddadi