Export to other file formats

MOLDRAW can export in a variety of different structure file format as described by the (File-->Export to...) menu or by clicking the Export label on the toolbar:

The complete list of exportable formats is:

•  Gaussian [G98/G03/G09] input files (*.gjf;*.com)
•  CRYSTAL [CRY03/CRY06/CRY09] input files (*.d12)
•  GNXAS input files (*.inp)
•  MOLPLOT input files (*.plt)
•  PLUTO-78 input files  (*.plt)
•  PLUTON input files (*.spf)
•  SHACKAL input files (*.dat)
•  XMOL files (*.xyz)
•  Protein Data Bank file with connectivity (*.pdb)
•  Persistence of Vision (PovRay) files (*.pov)
•  Molecular Design Limited  files with connectivity (*.mol)
•  Chime file with the associated MDL file (*.html)
•  VASP POSCAR input file
•  PowderCell input file (*.cel) 
•  Crystallographic Interchange Format (*.cif)
•  MOPAC (including PBC conditions as in MOPAC2012) (*.mop)
•  JMOL (builds an HTML file associated with the .cif  file) (*.html)

Some options are well tested (Gaussian, CRYSTAL, XMOL, Pov-Ray, MOPAC) whereas others (EXAFS, Shackal) are less tested. Powder Cell software (http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/details/powcell.htm) is a very powerful and handy tool to simulate powder diffraction spectrum starting from structural data. MOLDRAW can export a compatible file to Powder Cell. For MOPAC the export is able to automatically export periodic boundary conditions infos.

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