• Liquorice and Ball & Stick display of bonds

• Ribbons: Standard (Richardson) & Cylinderical

• Cylinders & Arrows (to represent Helices and Sheets)

• Spheres (to represent atoms)

• Hydrogen Bonds & Disulphide bonds representations

• Inertial (and Thermal) Ellipsoids

• 2D sections through molecule

• Planes: Disk Representations of ring structures (e.g. Heme, Tyrosine, G)

• DNA representations (ladders)

• Molecular Surfaces

• Geometrical calculations
  • distances , angles and torsion angles
  • secondary structure element calcluations(e.g.helixpitch)

• Bond / Fragment rotations and translations

• Plots eg Phi-Psi

• Various NMR representations (e.g. inertial displacement ellipsoids)

• PostScript files of cartoons eg ribbons, arrows & cylinders (by use of the standalone program PREPIPS)

• Least squares surface fitting of Lines, Planes, Conics and Quadrics

• Input File formats
  • BROOKHAVEN PDB FORMAT FILE
  • CAMBRIDGE CSD FORMAT FILE [FDAT]
  • PREPI FREE FORMAT FILE
  • ALCHEMY (TRIPOS ASSOCIATES) [FREE FORMAT]
  • CS CHEM3D CARTESIAN FORMAT FILE
  • MDL MolFile (MDL MACCS-II) FORMAT FILE
  • MACROMODEL STRUCTURES FILE (COLUMBIA UNIVERSITY)
  • MSI MOLFILE (MOLECULAR SIMULATIONS, INC)
  • SMD FILE (H.Bebak AV-IM-AM Bayer AG)
  • SYBYL MOL OR MOL2 FILE (TRIPOS ASSOCIATES)
  • MOPAC INTERNAL COORDINATES FLE FORMAT
  • INTERNAL COORDINATES FLE FORMAT

• Interactive change of colours & material properties

• Use of up to 6 Lights of varying colours

• Control of background colours

• Captions (Text, Arrows & Lines)

• Interactive image capture (still/movie)

• Non-graphical Computations/functions:
  • Hydrogen atom generation
  • Torsion angle generation
  • crystallograpihcs symmetry generation of molecules
  • Residue / side-chain generation
  • Secondary Structure assignment
  • Computation of Inertial tensors
  • Data filtering

SOME FEATURES UNDER DEVELOPMENT

• Ray-Tracing [Complicated example] [Simple example]
• Crystal Packing
• Porting the software to OpenGL and Windows for portibility to other platforms.

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