From chemistry-request@server.ccl.net Fri Aug 17 17:14:49 2001 Received: from dedalus.lcc.ufmg.br ([150.164.65.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7HLEkv12994 for ; Fri, 17 Aug 2001 17:14:46 -0400 Received: from dedalus.lcc.ufmg.br (montana.qui.ufmg.br [150.164.20.124]) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id SAA08114 for ; Fri, 17 Aug 2001 18:14:45 -0300 Message-ID: <3B7D8A43.A63C38E5@dedalus.lcc.ufmg.br> Date: Fri, 17 Aug 2001 18:18:59 -0300 From: Carlos Alberto Montanari Organization: UFMG X-Mailer: Mozilla 4.72 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Brazmedchen Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear friends, please find attached the Brazmedchem scientific symposium program and registration form. Please, for those who intend to attend, feel free to register on line (http://agora.grude.ufmg.br/brazmedchem). With kind regards from Brazil. Carlos Montanari. On behalf of the Organizing Committee. PS. Why attending this meeting: 1. Very good speakers; 2. Superb program and scientific committee; 3. Great opportunity to get to know a bit of this wonderful Country. -- Carlos Alberto Montanari, M.Sc., Ph.D. Nucleo de Estudos em Quimica Medicinal, NEQUIM Departamento de Quimica/ICEx Universidade Federal de Minas Gerais 31270-901 - Belo Horizonte - MG - Brasil TEL +55-31-499-5728, +55-31-499-5765 FAX +55-31-499-5700 email: montana@dedalus.lcc.ufmg.br homepage: http://www.qui.ufmg.br/~nequim http://agora.grude.ufmg.br/brazmedchem From chemistry-request@server.ccl.net Sat Aug 18 04:57:18 2001 Received: from mail.iitk.ac.in ([203.200.95.130]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7I8vHv04875 for ; Sat, 18 Aug 2001 04:57:17 -0400 Received: from qasid.cc.iitk.ac.in (qasid.cc.iitk.ac.in [172.31.1.16]) by mail.iitk.ac.in (8.9.3+Sun/8.9.3) with ESMTP id OAA08626 for ; Sat, 18 Aug 2001 14:26:14 +0530 (IST) Received: from chinmoy.h1.iitk.ac.in ([172.31.76.193]) by qasid.cc.iitk.ac.in (8.9.2/8.9.2) with ESMTP id OAA27530 for ; Sat, 18 Aug 2001 14:14:17 +0530 (IST) Message-Id: <200108180844.OAA27530@qasid.cc.iitk.ac.in> Subject: Auto dock running problem From: Chinmoy Ranjan To: CHEMISTRY@ccl.net Content-Type: multipart/mixed; boundary="=-u2Ub5685+XqMMNCl1gkK" X-Mailer: Evolution (0.9 - Preview Release) Date: 18 Aug 2001 14:19:59 -0400 Mime-Version: 1.0 --=-u2Ub5685+XqMMNCl1gkK Content-Type: text/plain Dear Autodock users, I am new in using autodock.While running the autodock for the example file Iam getting the message ....segmentation fault and the program terminates. The output .dlg file is attached. Could any body please tell me what is the problem? I am using a pc with PIII 700, ASUS CU4VX mother board and 128MB SDRAM Any help is appreciated. Chinmoy.. --=-u2Ub5685+XqMMNCl1gkK Content-Type: text/plain Content-Disposition: attachment; filename=3ptb.dlg Content-Transfer-Encoding: 7bit ________________________________________________________________ __________//___________________________/////___________________/____________ _________/__/__________________________/____/__________________/____________ ________/____/___________/_____________/_____/_________________/____________ ________/____/__/_____/_/////___/////__/_____/__/////___/////__/___/________ _______/______/_/_____/__/_____/_____/_/_____/_/_____/_/_____/_/_//_________ _______////////_/_____/__/_____/_____/_/_____/_/_____/_/_______//_/_________ _______/______/_/____//__/___/_/_____/_/____/__/_____/_/_____/_/___/________ _______/______/__////_/___///___/////__/////____/////___/////__/____/_______ ________________________________________________________________ ______ / \ / \ / \ \ /\ / \ / \ / \/ /\ \/ / \ /____\ ______________________________________ | | | AutoDock 3.05 | | | | (c) 1991-2000 | | The Scripps Research Institute | | | | Garrett M. Morris, TSRI | | garrett@scripps.edu | | | | David S. Goodsell, TSRI | | goodsell@scripps.edu | | | | Arthur J. Olson, TSRI | | olson@scripps.edu | |______________________________________| ______________________________________ | | | Automated Docking of Flexible Ligand | | to Macromolecular Receptor | |______________________________________| This file was created at: 1:37 52" p.m., 08/18/2001 using: "chinmoy.h1.iitk.ac.in" NOTE: "rus" stands for: r = Real, wall-clock or elapsed time; u = User or cpu-usage time; s = System time All timings are in seconds, unless otherwise stated. Parameter file used for this docking: 3ptbA.dpf DPF> seed time pid # for random number generator 2 seeds found. argument "time" found argument "pid" found Random number generator was seeded with the current time, value = 998156272 Random number generator was seeded with the process ID, value = 1576 DPF> types CANH # atom type names Atom descriptors for types 1-4 = C, A, N, H respectively. Electrostatic energies will be stored in Grid Map 5 DPF> fld 3ptb.maps.fld # grid data file Opening Grid Map Dimensions file: 3ptb.maps.fld Grid Point Spacing = 0.375 Angstroms Even Number of User-specified Grid Points = 60 x-points 60 y-points 60 z-points Adding the Central Grid Point makes: 61 x-points 61 y-points 61 z-points Coordinates of Central Grid Point of Maps = (-1.853, 14.311, 16.658) Macromolecule file used to create Grid Maps = 3ptb.pdbqs Grid Parameter file used to create Grid Maps = 3ptbA.gpf Minimum coordinates in grid = (-13.103, 3.061, 5.408) Maximum coordinates in grid = (9.397, 25.561, 27.908) DPF> map 3ptb.C.map # C-atomic affinity map Opened Grid Map 1 (C): 3ptb.C.map Checking header information. Number of grid points expected in x-dimension: 61 Number of grid points expected in y-dimension: 61 Number of grid points expected in z-dimension: 61 Looking for 226981 energies from Grid Map 1... Closing file. 226981 energies found for map 1 Minimum energy = -1.12, maximum energy = 201978.05 Time taken (s): Real= 1.15, CPU= 0.95, System= 0.06 DPF> map 3ptb.A.map # A-atomic affinity map Opened Grid Map 2 (A): 3ptb.A.map Checking header information. Number of grid points expected in x-dimension: 61 Number of grid points expected in y-dimension: 61 Number of grid points expected in z-dimension: 61 Looking for 226981 energies from Grid Map 2... Closing file. 226981 energies found for map 2 Minimum energy = -0.95, maximum energy = 201978.22 Time taken (s): Real= 1.14, CPU= 0.94, System= 0.05 DPF> map 3ptb.N.map # N-atomic affinity map Opened Grid Map 3 (N): 3ptb.N.map Checking header information. Number of grid points expected in x-dimension: 61 Number of grid points expected in y-dimension: 61 Number of grid points expected in z-dimension: 61 Looking for 226981 energies from Grid Map 3... Closing file. 226981 energies found for map 3 Minimum energy = -0.80, maximum energy = 200529.28 Time taken (s): Real= 1.13, CPU= 0.97, System= 0.00 DPF> map 3ptb.H.map # H-atomic affinity map Opened Grid Map 4 (H): 3ptb.H.map Checking header information. Number of grid points expected in x-dimension: 61 Number of grid points expected in y-dimension: 61 Number of grid points expected in z-dimension: 61 Looking for 226981 energies from Grid Map 4... Closing file. 226981 energies found for map 4 Minimum energy = -0.84, maximum energy = 105498.09 Time taken (s): Real= 1.07, CPU= 0.89, System= 0.04 DPF> map 3ptb.e.map # electrostatics map Opened Grid Map 5 (e): 3ptb.e.map Checking header information. Number of grid points expected in x-dimension: 61 Number of grid points expected in y-dimension: 61 Number of grid points expected in z-dimension: 61 Looking for 226981 energies from Grid Map 5... Closing file. 226981 energies found for map 5 Minimum energy = -220.09, maximum energy = 743.64 Time taken (s): Real= 0.91, CPU= 0.85, System= 0.03 DPF> DPF> move benA.pdbq # small molecule --=-u2Ub5685+XqMMNCl1gkK--