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
Nice pictures
Chime structures
Jmol structures
Viewing

MOLDRAW exports to JMOL structures


MOLDRAW can prepare an HTML file named jmol_moldraw.html together with an associated structure file named jmol_moldraw_jmol.cif containing the structure present on the screen. Periodic boundary conditions are applied when treating polymers, slabs and bulk structures. In case of polymers and slabs the non periodic directions are set to 20 Angstrom to ensure the applicability of the periodic boundary conditions in JMOL.

 

These files are prepared with a specific JMOL installation on the local PC. These are the steps needed to install JMOL in a way enabling the correct visualization of the exported structure.

 

  • Download the JMOL zip program from the Jmol web site
  • Unzip the downloaded file in a local directory called jmol.
  • Unzip the file jsmol.zip file within the jmol directory.
  • Download the Jmol.js file from this web site and copy it to the jmol directory.
  • Put jmol_moldraw_jmol.cif  in a jmol subdirectory called molecules
  • The jmol_moldraw.html file (together with any other html file) should stay in a directory one level up of jmol.

If the process is succesfull the web page should be like this:

 


 


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