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  
Navigate · Version · Site Map · Download · Acknowledgments · About the author
Main features  · Topics  · Running on Linux  · Running on Mac OS X  · Useful Web Links  · License agreement

Topics

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

VASP

 

MOLDRAW can export structures, including perioidc boundary condition parameters, to be used by the quantum mechanical program VASP.

 

Only the structure files are prepared/read, including geometry optimization and molecular dynamics run.


 

You are here: Home-Navigate-Topics-VASP

Previous Topic: MOPAC Next Topic: Nice pictures

Subtopics: Export input Import output Frequencies