From owner-chemistry@ccl.net Tue Jan 9 11:24:01 2007 From: "Joe Kwiatkowski joseph-john.kwiatkowski(~)imperial.ac.uk" To: CCL Subject: CCL:G: Gaussian: ZINDO calculations on Al Message-Id: <-33340-070109070830-8803-mT2SG0ARrEoTw3dafbMDGA%x%server.ccl.net> X-Original-From: Joe Kwiatkowski Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 09 Jan 2007 11:20:51 +0000 MIME-Version: 1.0 Sent to CCL by: Joe Kwiatkowski [joseph-john.kwiatkowski**imperial.ac.uk] Dear CCL'ers We are attempting to run ZINDO calculations on Aluminium using Gaussian (03). The ZINDO parameters are not contained within gaussian (either for ZINDOs or ZINDO1). However, we have found ZINDO1 parameters from HyperChem. We are therefore attempting to input ZINDO1 parameters into Gaussian manually by including "iop(3/41=100)" in the keywords. However, we are unable to run the calculation. If anybody has a sample file that solves this problem, or any other pertinent advice it would be gratefully received. Our attempted input is copied below. Joe Kwiatkowski Imperial College London ******************************************************************* %chk=Al_test.chk %mem=6MW %nproc=1 # zindo geom=connectivity iop(3/41=100) Title Card Required 0 1 Al H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 B1 1.55000000 B2 1.55000000 B3 1.55000000 A1 120.00000011 A2 120.00000011 D1 180.00000000 1 2 1.0 3 1.0 4 1.0 2 3 4 +1.000000000000D+0 +2.000000000000D+0 +3.000000000000D+0 +4.000000000000D+0 +5.000000000000D+0 +6.000000000000D+0 +7.000000000000D+0 +8.000000000000D+0 +9.000000000000D+0 +1.000000000000D+1 +1.100000000000D+1 +1.200000000000D+1 +1.300000000000D+1 +1.400000000000D+1 +1.500000000000D+1 +1.600000000000D+1 +1.700000000000D+1 +1.800000000000D+1 +1.306000000000D+01 +-1.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +5.390000000000D+00 +3.540000000000D+00 +0.000000000000D+00 +9.320000000000D+00 +5.960000000000D+00 +0.000000000000D+00 +1.405000000000D+01 +8.300000000000D+00 +0.000000000000D+00 +1.942000000000D+01 +1.070000000000D+01 +0.000000000000D+00 +2.569000000000D+01 +1.405000000000D+01 +0.000000000000D+00 +3.290000000000D+01 +1.728000000000D+01 +0.000000000000D+00 +3.939000000000D+01 +2.086000000000D+01 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +5.140000000000D+00 +3.040000000000D+00 +0.000000000000D+00 +7.640000000000D+00 +4.520000000000D+00 +0.000000000000D+00 +1.133000000000D+01 +5.980000000000D+00 +0.000000000000D+00 +1.513000000000D+01 +7.670000000000D+00 +0.000000000000D+00 +1.866000000000D+01 +1.078000000000D+01 +0.000000000000D+00 +2.111000000000D+01 +1.239000000000D+01 +0.000000000000D+00 +2.523000000000D+01 +1.503000000000D+01 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +1.180000000000D+01 +1.180000000000D+01 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +9.000000000000D+00 +9.000000000000D+00 +0.000000000000D+00 +1.300000000000D+01 +1.300000000000D+01 +0.000000000000D+00 +1.700000000000D+01 +1.700000000000D+01 +0.000000000000D+00 +2.100000000000D+01 +2.100000000000D+01 +0.000000000000D+00 +2.500000000000D+01 +2.500000000000D+01 +0.000000000000D+00 +3.100000000000D+01 +3.100000000000D+01 +0.000000000000D+00 +4.200000000000D+01 +4.200000000000D+01 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +7.720000000000D+00 +7.720000000000D+00 +0.000000000000D+00 +9.450000000000D+00 +9.450000000000D+00 +0.000000000000D+00 +1.130000000000D+01 +1.130000000000D+01 +0.000000000000D+00 +1.300000000000D+01 +1.300000000000D+01 +0.000000000000D+00 +1.510000000000D+01 +1.510000000000D+01 +0.000000000000D+00 +1.600000000000D+01 +1.600000000000D+01 +0.000000000000D+00 +1.800000000000D+01 +1.800000000000D+01 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 +0.000000000000D+00 From owner-chemistry@ccl.net Tue Jan 9 12:00:00 2007 From: "cwannere*_*chem.uga.edu" To: CCL Subject: CCL: protonated nicotine: Message-Id: <-33341-070108183328-27777-X2svAH0W6FU6r2ASotQkdw- -server.ccl.net> X-Original-From: cwannere-$-chem.uga.edu Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 8 Jan 2007 18:02:36 -0500 (EST) MIME-Version: 1.0 Sent to CCL by: cwannere,,chem.uga.edu Hello, I was wondering if there are CHARMM parameters for nicotine and protonated nicotine. If so, can you please email me a copy or the source. Thanks in advance. Chait From owner-chemistry@ccl.net Tue Jan 9 19:29:00 2007 From: "Chris Howard c.k.howard{}reading.ac.uk" To: CCL Subject: CCL: Packmol Help Message-Id: <-33343-070109070830-12344-gMbwaR/kkwxAvQSw39PSgw=server.ccl.net> X-Original-From: "Chris Howard" Date: Tue, 9 Jan 2007 11:37:17 -0000 Sent to CCL by: "Chris Howard" [c.k.howard!=!reading.ac.uk] Hi, A quick question. I've just downloaded Packmol to create 'glass crystals' for pre-melt MD simulations. I need to create coordinate files for each molecule (MnO and P2O5). Any ideas where I can get these from? A simple question and one I should know the answer to, but I'm an experimentalist! Thankyou in advance Chris