Subject: New MOLGEN Program

From: "J. Eric Slone" <[email-masked]>
Date: Mon, 13 Jun 1994 15:02:54 -0400 (EDT)

I uploaded to www.ccl.net the latest evaluation copy of Molgen.
For further information on Molgen, please contact:

 J. Eric Slone                  
 Internet:   [email-masked]
 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