| 10:15:25 PM PDT - Sat, Jul 16th 2011 |
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Thank you for your reply. I have another question about xyzi files. In the online manual, it says "The xyzi is basically xyz structure file with an extra column that allows to map coordinates of QM atoms to the overall system" What do the "map coordinates" and the "overall system" mean here. For example of a trivial case that the xyzi and corresponding ESP files are same for A and B except that the xyzi files for A and B have a relative displacement or orientation. In such a case, can detalW(A->B) can be obtained.
Thanks again.
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