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