Department of Chemistry - University of Missouri, Columbia MO, 65211, U.S.A.
I have written several computer
programs of possible interest to crystallographers. The following
are available for downloading:
|A graphical interface for the SHELX
software suite (Interactive).
(J. Appl. Cryst. (1998). 31, 963 - 964)
|22 Jun 1998
|Reads up to 200,000 reflections
(F2) from a SHELX
file, extracts the unit cell parameters from the corresponding name.INS
or name.RES file and then displays the data as precession photographs
(HKL data must be in the format 3I4,F8.x) (Interactive).
(30 Dec '98 - minor modification - details here)
|16 Sep 1998
|Reads a Cambridge Structural Database
FDAT file and extracts the structures as SHELX refcode.RES files.
Notes: CSD files contain more than
just the asymmetric unit - the program does not clean the RES file
in this regard.
IMPORTANT: If the CSD file is in UNIX format (i.e. doesn't use both carriage return AND line feed characters to end each line) the program will "fix" this, thus overwriting the current file. If, for some reason, you don't want this to happen to your DAT file, then back it up or don't run it through this program. (Interactive).
|6 Aug 1998
|Reads a SHELX .RES or .INS file and plots slices through the unit cell. Slices are defined as planes parallel to the unit cell faces and can be viewed perpendicular to the section or in projection along a unit cell edge. This program is useful for identifying the positions of possible voids in the structure model in cases where solvent molecules are difficult to locate. The program is also useful in the study of inclusion compounds; the guest can be removed from the SHELX file and you can get a feel for the shape and size of the voids left behind. (Interactive).
|18 Aug 1998
More to follow ...
As I gradually get this web site organized, I'll be making more of my programs available.
Standard Disclaimer :
Although I have made considerable effort to ensure that the above software is bug-free, I do not claim that this is indeed the case. Therefore, if you download and use any of the software, you do so at your own risk.
View some sample images in the mean time.
If you would like to know more about it now, please don't hesitate to contact me.
My Bookmarks : Links to pages I find useful
If you have any comments or suggestions regarding my existing software or any other crystallographically oriented software that you would like to see written, please feel free to contact me at firstname.lastname@example.org.
I am currently employed as a Postdoctoral Fellow in Jerry Atwood's group where, to a large extent, my research involves the crystallographic characterization of Supramolecular systems. I am interested in the complexation and organization of fullerenes in the solid state, crystal engineering of coordination polymers, structures involving large water aggregates, phase changes in the solid state, solid-vapor absorption phenomena and the application of various techniques for the crystallization of elusive crystal phases.
Publications: a current list of my publications.
This page was last updated on 05
March, 1999. There will probably be a major update soon - that is,
as soon as I get time to think about it.
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