From AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Sat Oct 2 11:40:16 1993 Date: Sat, 02 Oct 1993 11:40:16 +0000 (O) From: AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: GAMESS-UK To: chemistry@ccl.net Message-Id: <01H3MWBZ8LDU0000AF@EGFRCUVX.BITNET> Hi Netters: Did any one able to get HONDO/7, avaliable from QCPE, to run on Digital 3100 or 5000 DECstation and which version, Silicon Graphics or IBM RS/6000. Many thanks. Adel El-Azhary Chemistry Department Cairo University Giza, Egypt. Bitnet : AZHARI@EGFRCUVX From AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Sat Oct 2 11:59:37 1993 Date: Sat, 02 Oct 1993 11:59:37 +0000 (O) From: AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: GAMESS-UK (CORRECTION) To: chemistry@ccl.net Message-Id: <01H3MWZK99B60000AF@EGFRCUVX.BITNET> Hi Netters: It looks I sent to you a wrong file by mistake. What I was supposed to send is the following. Some of you sent to me asking for the informations I will get about the GAMESS-UK program. I hope within a week I will be able to send a summery about what I will find out about this program and probably other ab initio programs as well. Adel El-Azhary From wgalazka@chem.uw.edu.pl Sat Oct 2 09:02:20 1993 Organization: Department of Chemistry, University of Warsaw From: "Wojciech Galazka" Date: Sat, 2 Oct 93 15:02:20 CST Message-Id: <199.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2> To: chemistry@ccl.net Subject: C.I. on MOPAC 6.0 problem Hello ! I have MOPAC 6.0 working on SUN SPARCstation 2 under SunOS 4.1.3. When using keyword 'C.I =n' (n - any valid number). I get results with 'charge on system = 1', although charge of the molecule calculated is 0 ! And other data (geometry, heat of formation) are correct. Has anyone had problems like this? Can anyone give me any suggestion how to explain that strange (at least for me) behaviour of MOPAC ? Any help will be quite appreciable. Below I put data input file and output files generated by MOPAC for sample molecule - water. ----------------------------FOR005---------------------------------------- C.I. = 2 MECIWATER WITH C.I. H O 1.00 1 H 1.00 0 110 1 2, 1, 3 ---------------------------------FOR006----------------------------------------- ******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. Fri Oct 1 14:22:06 1993 * MECI - M.E.C.I. WORKING TO BE PRINTED * T= - A TIME OF 7200.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS * C.I.=N - 2 M.O.S TO BE USED IN C.I. ***********************************************************************030BY030 C.I. = 2 MECI WATER WITH C.I. ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 H 2 O 1.00000 * 1 3 H 1.00000 110.00000 * 2 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 H 0.0000 0.0000 0.0000 2 O 1.0000 0.0000 0.0000 3 H 1.3420 0.9397 0.0000 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 INTERATOMIC DISTANCES 0 H 1 O 2 H 3 ------------------------------------------ H 1 0.000000 O 2 1.000000 0.000000 H 3 1.638304 1.000000 0.000000 CYCLE: 1 TIME: 0.12 TIME LEFT: 7199.7 GRAD.: 11.331 HEAT:-58.94824 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 2 TIME: 0.05 TIME LEFT: 7199.7 GRAD.: 1.127 HEAT:-58.99439 HEAT OF FORMATION TEST SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- C.I. = 2 MECI WATER WITH C.I. PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED MNDO CALCULATION VERSION 6.00 Fri Oct 1 14:22:07 1993 FINAL HEAT OF FORMATION = -58.99497 KCAL TOTAL ENERGY = -351.34057 EV ELECTRONIC ENERGY = -497.29680 EV CORE-CORE REPULSION = 145.95623 EV IONIZATION POTENTIAL = 19.41881 NO. OF FILLED LEVELS = 3 AND NO. OF OPEN LEVELS = 1 MOLECULAR WEIGHT = 18.015 SCF CALCULATIONS = 6 COMPUTATION TIME = 0.410 SECONDS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 H 2 O 0.94231 * 1 3 H 1.00000 105.80446 * 2 1 INTERATOMIC DISTANCES 0 H 1 O 2 H 3 ------------------------------------------ H 1 0.000000 O 2 0.942306 0.000000 H 3 1.549588 1.000000 0.000000 EIGENVALUES -39.52523 -18.70955 -14.45965 -12.15881 5.03487 6.45312 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 H 0.1593 0.8407 2 O -0.3232 6.3232 3 H 0.1639 0.8361 DIPOLE X Y Z TOTAL POINT-CHG. -0.507 0.757 0.000 0.911 HYBRID -0.559 0.683 0.000 0.883 SUM -1.066 1.440 0.000 1.792 CARTESIAN COORDINATES NO. ATOM X Y Z 1 H 0.0000 0.0000 0.0000 2 O 0.9423 0.0000 0.0000 3 H 1.2147 0.9622 0.0000 ATOMIC ORBITAL ELECTRON POPULATIONS 0.84069 1.82716 1.21325 1.28275 2.00000 0.83614 MULTI-ELECTRON CONFIGURATION INTERACTION CALCULATION COMPONENT OF SPIN = 0.0 NO OF CONFIGURATIONS CONSIDERED = 1 CONFIGURATIONS CONSIDERED IN C.I. M.O. NUMBER : 4 ENERGY 1 1 0.0000 1 DIAGONAL OF C.I. MATRIX 0.000000 STATE ENERGIES EXPECTATION VALUE OF S**2 S FROM S**2=S(S+1) 1 0.000000 SINGLET 0.00000 0.00000 TOTAL CPU TIME: 0.44 SECONDS == MOPAC DONE == -----------------------------FOR011------------------------------------- C.I. = 2 MECI WATER WITH C.I. CYCLE: 1 TIME: 0.12 TIME LEFT: 7199.7 GRAD.: 11.331 HEAT:-58.94824 CYCLE: 2 TIME: 0.05 TIME LEFT: 7199.7 GRAD.: 1.127 HEAT:-58.99439 SUMMARY OF MNDO CALCULATION VERSION 6.00 H2 O Fri Oct 1 14:22:07 1993 C.I. = 2 MECI WATER WITH C.I. PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -58.994975 KCAL ELECTRONIC ENERGY = -497.296799 EV CORE-CORE REPULSION = 145.956231 EV DIPOLE = 1.79172 DEBYE NO. OF FILLED LEVELS = 3 AND NO. OF OPEN LEVELS = 1 CONFIGURATION INTERACTION WAS USED CHARGE ON SYSTEM = 1 <=========== ??????? IONIZATION POTENTIAL = 19.418807 EV MOLECULAR WEIGHT = 18.015 SCF CALCULATIONS = 6 COMPUTATION TIME = 0.440 SECONDS FINAL GEOMETRY OBTAINED CHARGE C.I. = 2 MECI WATER WITH C.I. H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1593 O 0.9423055 1 0.000000 0 0.000000 0 1 0 0 -0.3232 H 1.0000000 0 105.804458 1 0.000000 0 2 1 0 0.1639 -------------------------FOR012---------------------------------------------- SUMMARY OF MNDO CALCULATION VERSION 6.00 H2 O Fri Oct 1 14:22:07 1993 C.I. = 2 MECI WATER WITH C.I. PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -58.994975 KCAL ELECTRONIC ENERGY = -497.296799 EV CORE-CORE REPULSION = 145.956231 EV DIPOLE = 1.79172 DEBYE NO. OF FILLED LEVELS = 3 AND NO. OF OPEN LEVELS = 1 CONFIGURATION INTERACTION WAS USED CHARGE ON SYSTEM = 1 <=============== ????????? IONIZATION POTENTIAL = 19.418807 EV MOLECULAR WEIGHT = 18.015 SCF CALCULATIONS = 6 COMPUTATION TIME = 0.430 SECONDS FINAL GEOMETRY OBTAINED CHARGE C.I. = 2 MECI WATER WITH C.I. H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1593 O 0.9423055 1 0.000000 0 0.000000 0 1 0 0 -0.3232 H 1.0000000 0 105.804458 1 0.000000 0 2 1 0 0.1639 -------------------------------------------------------------------------------- //////////////////////////////////////////////////////////// // // // Wojciech Galazka // // Computer Center // // Chemistry Department, University of Warsaw // // Pasteura 1, 02-093 Warsaw, Poland // // // // wgalazka@zoolook.chem.uw.edu.pl // //////////////////////////////////////////////////////////// From vdvk@netcom.com Sat Oct 2 10:37:34 1993 Message-Id: <9310030134.AA10640@netcom6.netcom.com> Date: Sat, 2 Oct 1993 18:37:34 -0800 To: chemistry@ccl.net From: vdvk@netcom.com (Didier J. Vanderveken) Subject: List of Molecular Graphics Programs Dear Chemist, One week ago, I posted a message about the creation of a list of molecular graphics packages. At this time, the list contains the following programs : Mac Ball & Stick Mac CSC_ChemDraw_Plus PC MOBY SGI INTERCHEM UNIX/VMS AMPAC with Graphical User Interface UNIX MOIL-View UNIX WHAT IF As you see, many programs are missing. Feel free to fill a form and your favorite program will be added to the database. The complete list will be posted at the osc server by the end of the month. In the meantime, a regularly updated list is available by anonymous ftp to netcom5.netcom.com in the pub/vdvk directory. I received several requests to extend the database to all molecular modelling programs. Depending on the success of this list, the number of requests, and my spare time, the database will be extended. Didier - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - The format of the database will be like a mailbox. People would be able to read it with their mail reader. I would like to limit my job to the merging of all emails. Anonymous posting will not be accepted and your email address will appear in the database. The subject line MUST be the type of computer (UNIX, PC, Mac) and the name of the program, like: UNIX MyProgram Feel free to remove a line or to duplicate a line. Each line must start with one of the defined keyword. If you would like to see more keywords, send me a separate email. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Program_Name: Program_Version: latest version available Program_Date: date of the latest version Topic: simple_molecule, drug, crystal, polymer, protein, inorganic, ... Bibliographic_Ref: If you published an article about your program Input_Format: PDB, CSD, ORTEP, XYZ, MOPAC, ... Output_Format: PDB, CSD, ORTEP, XYZ, ... Molecular_Model: wire, stick, stick_and_ball, CPK, ribbon, alpha_trace, ... Output_Type: display, PostScript, HPGL, PICT, GIF, ... Operating_System: Unix, Mac, MSDOS, Windows, ... Computer_Type: IBM RS/6000, SGI Indigo, ... Hardware_Requested: dials, coprocessor, ... Hardware_Supported: stereo_display, ... Graphic_Library: GL, PHIGS, X11, ... Distribution_Method: public_domain, freeware, shareware, commercial, ... Ftp_Site: Ftp_Directory: Price_Academic: Price_Private: Contact_Affiliation: Contact_Name: Contact_Phone: +1-234-567-8901 (international number of the headquarters) Contact_Fax: Contact_Email: Catalytica Inc. email: vdvk@netcom.com 430 Ferguson Drive phone : +1-415-940-6241 Mountain View CA 94043-5272 fax : +1-415-960-0127