Subject: Re: CCL:about Schakal format

From: "Stefan Fau" <[email-masked]>
Date: Mon, 10 Apr 2000 14:48:15 -0400

Hi,

the SCHAKAL format is quite easy:

TITL some title, e.g. the name of the output that provided the
geometry
CELL 1 1 1 90 90 90 ### these are the unit cell dimensions,
                                   ### lengths and angles
ATOM N1 -0.27637072297 1.13190217285 0
ATOM H2 0.5 2. -1
                ### more lines for atoms with the ATOM keyword, an
                ### atom name and three fractional coordinates. (The
                ### program comes from crystallography.) If you use
                ### the cell dimensions as above, fractional and
cartesian
                ### coordinates have identical values.
END   ### this marks the end of the file

Stefan
______________________________________________________________________
Dr. Stefan Fau
[email-masked]
Quantum Theory Project
(352) 392-6714
University of Florida
Gainesville, FL 32611-8435