Using FOX for the Global Optimization of Crystal Structures: step-by-step HOWTO

  1. General Notes
  2. First step: create your Crystal Structure
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C   1
N   1 1.465
C   2 1.366  1 119.987
N   3 1.321  2 120.030  1   6.0
C   4 1.355  3 119.982  2   6.8
N   5 1.136  4 180.000  3  46.3
N   3 1.366  2 120.022  1 186.0
C   7 1.466  3 119.988  2 354.9
C   8 1.529  7 109.482  3 185.0
S   9 1.814  8 109.456  7 180.0
C  10 1.815  9  99.984  8 180.0
C  11 1.507 10 109.466  9 180.0
N  12 1.341 11 126.014 10  90.0
C  13 1.305 12 109.239 11 180.0
N  14 1.349 13 108.723 12 360.0
C  12 1.347 11 125.981 10 269.7
C  16 1.507 12 126.567 11   0.2
This file can be created from other formats (eg .pdb) using babel. For example, to convert from pdb to fhz, use: "babel -ipdb cime.pdb -ofhz cime.fhz -d"
Note that after importing, there are tight limits set other all bond lengths/angles/dihedral angles. You should remove the limits manually for the free torsion bonds (right-click on each parameter to change these limits or remove them).
  1. Second Step: create a PowderPattern Object
  2. Third Step: create a GlobalOptimization

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  4. Further notes

  5. This program is in still being developped. If you want to keep up with new releases, you can subscribe to the ObjCryst-Fox mailing list which will give only announcements.

    If you want to see new features in this program, you can drop me an email or, since this is an open-source project, you can contribute to it. Further developments should include : preferred orientation.. and other Cost Functions.