From eslone@mason1.gmu.edu Mon Jun 13 15:27:53 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.4/930601.1506) id PAA13358; Mon, 13 Jun 1994 15:02:54 -0400 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA18447; Mon, 13 Jun 1994 15:02:54 -0400 Message-Id: <9406131902.AA18447@mason1.gmu.edu> Subject: New MOLGEN Program To: chemistry@ccl.net Date: Mon, 13 Jun 1994 15:02:54 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 3829 I uploaded to www.ccl.net the latest evaluation copy of Molgen. For further information on Molgen, please contact: J. Eric Slone Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 Fax: (703) 751-6639 Voice: (703) 461-7078 The evaluation copy of Molgen is limited to 50 start-ups. Features of Molgen 3.0: Real-time rotation and animation Builder Alter Alter Distance Alter Bond Angle Alter Torsion Angle Three atoms into XY plane Two atoms into Z axis Monitor Alter rotation bond (max. 8) Alter virtual bond in cycles (e.g. chair to boat conversion) Atom Add Atom Delete Fragment Add Fragment Delete Bond Create Bond Delete Optimization Chirality Inversion of one center Inversion of molecule Interfaces Molgen Sybyl ChemWindow XYZ CSD X-ray AMPAC PCILO GEOMO MM2 MM2PI Color Molecule Atom Geometry view Distance between atoms Bond angle Torsion angle Control of geometry Fit by least squares method Models (output to window, screen or printer) Stick Space Ball & Stick I Ball & Stick II Dotted Hydrogens Add Hydrogens Remove Electron pairs Add Electron Pairs Remove Properties Lipophilicity Calculation Log(p) Potential on VdW surface in Plane Comparison of potentials of two molecules on plane Color palette for potential defined by user Model/Mode for potentials on VdW surface Dotted Space 16 colors Space 256 colors To screen To file To printer Molar refraction Calculation Charge Calculation of Atomic charges Potential on VdW surface in plane Comparison of potentials of two molecules on surface Color palette for potential defined by user Model/Mode for potentials on VdW surface Dotted Space 16 colors Space 256 colors To screen To file To printer 3D-Comparison of Shape of molecules Electrostatic potential of molecules Lipophilicity potential of molecules Volume & Surface Calculation and Display Molecular orbital Display of energy levels (max. 10 molecules, 120 orbitals) Display of HOMO and LUMO Type of orbitals Localized Canonical Calculation of Electron density Shape of orbitals Printing of calculated orbitals Simultaneous depiction of the eigenvalue level diagrams of up to 10 molecules Editing of the displayed orbital energies and related molecules. Drawing of the canonical or localized molecular orbitals MM2 Conformation analysis (max. 5 rotation bonds) Optimization of Selected rotation bonds (max. 8) Whole molecule Calculation of dipole moment Dip-Dip interaction setup Calculation and graphic output Conformation analysis of one (max. 10 graphs) and two rotation bonds Distribution of conformers Calculation of the partition function (temperature dependent) Helix Generation of the helix for monosaccharides Single Double Left Right Database 3D structures in database Create user defined databases and input 3D structures Substructural search Exact match searching Numeric field range search Text field substring search Summary formula search Printers supported 9 pin dot matrix printers Epson FX and MX, IBM Graphics Printer & Proprinter, Panasonic, Okidata, and other with Epson and IBM emulations to 240x216 dpi resolution 24 pin dot matrix printers Epson LQ, NEC Pinwriter, Proprinter X24, other with Epson LQ and Proprinter X24 emulation to 360x180 dpi Laser & InkJet printers Laserjet, Deskjet, Deskjet 500C, Deskjet 550C, Paint Jet & Cannon LBP 8, 600 dpi output on the LaserJet4 Postscript printers 2, 16 and 256 colors Hewlett Packard pen plotters (HPGL) HP7470, HP7475, HP7550, HP7585