Marcel Swart's Converter (MSC)
The program can read an inputfile in a few formats, and convert it to an outputfile in another format. All inputfiles are free format, unless indicated otherwise.
Program options
msc -i input[.suff_inp] -o output[.suff_out] [-it suff_inp] [-ot suff_out] [-v] [-d] [-h] [-r] [-j jobnr] [-k kmat] [-mv mxvibs] [-ts idtsrc]
  • suff_inp should indicate one of the input formats available
  • suff_out should indicate one of the output formats available
  • with the -it option you can specify the format of the input
  • with the -ot option you can specify the format of the output

Miscellaneous options

  • -d: DEBUG option
  • -h: HELP option
  • -k kmat: read the connection matrix from the file kmat (first three integers per line are used, rest is ignored)
  • -j jobnr: read information from job jobnr (in case of e.g. three consecutive ADF calculations in one output)
  • -mv mxvibs: maximum number of vibrations (read from ADF-frequencies output) to write to XYZ file
  • -r: rearranges atom order, hydrogens follow atom to which they are bonded, etc.
  • -ts idtsrc: id of transition-state frequency that should be ignored when distorting geometry along imaginary freqs
  • -v: verbose output
Input/output formats

Input formats

  • adfinp : ADF input-file
  • adfout : ADF output-file
  • angs : Atom with XYZ coords. in Angstroms
  • arc : MOPAC archive file
  • bohrs : Atom with XYZ coords. in Bohrs (atomic units)
  • dat : MOPAC file
  • drf : DRF90 inputfile, or last EXTERNAL block in output
  • drfout : DRF90 outputfile
  • nwchem : NWChem outputfile
  • nwqmmm : NewQMMM (or NewMM) optimized geometry
  • out : ADF output-file
  • pdb : PDB file
  • quild : QUILD output-file
  • xyz : XYZ file

Output formats

  • adfc : ADF-inputfile ATOMS in Cartesian format
  • adfz : ADF-inputfile ATOMS in Z-matrix format
  • amv : ADF movie files for visualizing vibrations
  • angs : Atomname with XYZ coordinates in Angstroms
  • bohrs : Atomname with XYZ coordinates in Bohrs
  • c3d : C3D file
  • dat : MOPAC inputfile
  • frqpdb : iMol PDB moviefile for visualizing vibrations
  • molden : molden formatted file for visualizing reaction profiles
  • movpdb : Movie-PDB file (for use with iMol/BioDesigner)
  • opth : ADF-inputfile with atoms fixed except hydrogens
  • pdb : PDB file
  • rep : Report file with bonds, angles, dihedrals
  • xyz : XYZ file (for use with viewers like iMol, Molekel, etc.)
  • zmat : ZMAT formatted file for use with CFOUR, geometry optimizations
  • zmatsp : ZMAT formatted file for use with CFOUR, single point
Download
Versions are available for: