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

 

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

MS Windows (Wine under Linux) - 
http://www.moldraw.unito.it  

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Main features

Mouse actions
Toolbar
Screen shots
File format
User keywords
Program keywords
Examples
Import from...
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Configuration files

File format


 

MOLDRAW reads structure input files in its own file format. The files have .MOL extension and are in free format. Beware of the fact that other molecular graphics programs adopt the same file extension: the internal format is, however, completely different.

All  the input information contained in the MOL files are  in  free  format  and case insensitive. Spaces or TAB may be  used  as separators  of  different  fields in the  same  record.  Different records are separated by carriage return. Any name for the file is allowed, as long as it is compatible with the Windows syntax, completed with the MOL extension.

 

Each time MOLDRAW reads a .MOL file in a given directory a new temporary TMP_P directory is created as a child of the parent directory. All files generated by the various operations performed by MOLDRAW will be stored there. If, for instance, the FILENAME.MOL file is read by MOLDRAW a corresponding one called FILENAME.TXT containing results relative to geometrical and non-bonded energy calculations is created under the TMP_P directory. Please consider that the TMP_P directory is not deleted at the end of a MOLDRAW session.

 


 


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