crank

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

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Name		Name	Last commit message	Last commit date
Latest commit History 22 Commits
Scan		Scan
LICENSE		LICENSE
PDB.py		PDB.py
README.md		README.md
contour.dat		contour.dat
contour.sh		contour.sh
crank.py		crank.py
gp.dat		gp.dat
molecule.py		molecule.py
nifty.py		nifty.py
opt-qchem.py		opt-qchem.py
plot.gp		plot.gp
plot.sh		plot.sh
propanol.xyz		propanol.xyz
scan-propanol.out		scan-propanol.out
scan.pdf		scan.pdf