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MCCCS Towhee (xyz2towhee)

 

 

Overview
    This section explains the xyz2towhee Towhee utility program. This program converts simple xyz format files into a series of files that can be used to construct a towhee_coords file for Towhee.
Compiling
    xyz2towhee may be compiled using the Utility Makefile
      cd /towheebase/Utils
      make xyz2towhee
    This will create the xyz2towhee.x executable which can then be run from the command line.
Features
    When you run this program from the command line it will ask you for the name of an XYZ format file to read in and it will output coordinate file to a series of default files labelled something like fort.41, fort.42, etc. where the final digit of the filename corresponds to the molecule type in the original XYZ file.
    Please enter a filename
      The name of the XYZ file you wish to translate into Towhee format.
Return to the Utility Summary page

 


Send comments to: Marcus G. Martin
Last updated: June 11, 2009