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
VASP
Export input
Import output
Frequencies
Nice pictures
Chime structures
Jmol structures
Viewing

Reading VASP output file


 

Only the OUTCAR is imported by MOLDRAW. In case of a geometry optimization a sequence file is created and automatically read to show the progression of the optimization. For large OUTCAR files the process can become significantly slow due to limitation in the coding.

 


 

The same procedure happens for molecular dynamics calculations and in this case the conversion can be very slow indeed.

 

The sequence of files extracted from the OUTCAR is written in the tmp subdirectory of the directory where the OUTCAR resides with the name vasp_seq.seq. So in case of viewing again the same sequence is much more quicker open the sequence files from the File menu.

 


 

 

 

 


 


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