MOLDRAW: a program to display and manipulate molecular and crystalline structures

 

by Piero UGLIENGO  University of Torino - Dipartimento Chimica. Via P. Giuria 7 -10125 Torino. ITALY

MS Windows (Linux & Mac OS X) - 
http://www.moldraw.unito.it  

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Topics

New structure
Saving
Merging
Perspective
Crystal cell
Crystal box
Manipulation
Gaussian98
CRYSTAL
MOPAC
Export input
Import output
Frequencies
VASP
Nice pictures
Chime structures
Jmol structures
Viewing

Import MOPAC output file


 

 

MOLDRAW is  able to read the MOPAC output file (.out extension) by the Import label of the toolbar and then choosing MOPAC option.

 

MOLDRAW automatically recognize whether the calculation is a single point energy evaluation, a geometry optimization or a frequency calculation. MOLDRAW can read also frequency calculations for a periodic system (polymer, slab or crystal).

 

MOLDRAW automatically recognize whether the structure is a molecule, a polymer, a slab or a crystal (from the values of the cell parameters) so that the user can generate supercells or build a pack using the options to manipulate unit cell content (see Crystal cell for more info).

 


 


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