Scripts and data for 2-dimensional torsional scan.
contour.sh : Needed by gnuplot to generate contours
crank.py : Main script for running dihedral scan
molecule.py : Chemical file format conversion (part of ForceBalance)
nifty.py : Support functions
opt-qchem.py : Driver script for calling Q-Chem (re-attempts failed geometry optimizations)
PDB.py : PDB file format reader (from MSMBuilder)
plot.sh : Plot the scan after it is finished
propanol.xyz : Input coordinate file
Scan : Directory containing all the data
scan.pdf : Final plot
scan-propanol.out : Output of crank.py