MolDraw is a free software running on Windows PC. It reads GAUSSIAN output
file (and many other formats) visualizing vibrations.
MolDraw main features
- Easy menus driven interface following the MS-Windows standard GUI
- Full interactive rotation and zooming of the structure
- Easy input of structure information by
unformatted ASCII .MOL files
- Relevant results of the interactive session written to the .LOG file
- Conversion of structures retrieved from:
- Protein Data Bank
- Inorganic Crystal Structure Database
- GAUSSIAN92/94 output file
- MOPAC6.0 output file
- Generation of crystal unit cell and larger portion of the crystal
- Support for 230 spatial groups
- Orientation of the structure along any direct/reciprocal crystallographic direction
- Clipping tool to highlight interior features of any structure
- Tools to:
- Setting various atomic parameters
- Rename, delete, hide and label atoms
- Delete all atoms outside an atom centered sphere
- Link and unlink pairs of atoms
- Find molecular fragments within a structure
- Making the enantiomorph
- Geometrical tools to measure distances, angles and torsion angles
- Printing the complete list of bond, angles and torsion angles to the .LOG file
- Computation of the molecular volume
- Computation of the non-bonded energy based on Coulombic and exp-6 terms
- Rendering of the structure with the following models:
- Stick
- Stick and balls
- Wire
- Tubes
- Red and blue stereo
- Black ink on white paper (to be included in papers)
- Balls and spokes and solid (PLUTO like representation)
- Simple CPK (quick/no shading)
- Shading CPK (32K color screen driver for good results)
- Dots CPK
- Molecular bidimensional CPK envelope
- Display and animation of molecular vibrations from GAUSSIAN9x and MOPAC
calculations
- Cut of structures to the clipboard or to .BMP files
- Export of the coordinates to PLUTO78, PLUTON and SHACKAL programs
Theoretical Chemistry Group
University of Torino