Step 1.  Find or build a reasonable model of the isolated molecule.

In this example, we download a file from the NIST Chemistry Webbook.

The file is in *.sdf format, which contains both coordinates and connectivity.

The code we will use takes an *.xyz file as its starting point.

Therefore, we use a simple excel spreadsheet to extract the information for the *.xyz file from the *.sdf file.

Included:

sdf file (input)
excel spreadsheet
xyz file (output)



MSE 614
University of Tennessee, Knoxville
David Keffer
dkeffer@utk.edu
February 24, 2016