Some Computational Chemistry Related Python Scripts
This page contains some Python scripts I've made. To use
them you need a Python interpreter. Get one for free at
www.python.org.
For comments/suggestions, mail me.
Feel free to download and use:
- aoforce2g94.py v1.41 (31.10.2008),
Converts Turbomole aoforce
output to a Gaussian94 format. Various programs
(Jmol,
Molekel,
Molden, ...)
can then be used to animate the vibrations.
Tested with Jmol 11.6.1, Molekel 4.3, Molden 4.7.
Now extracts also symmetry labels.
- aoforce2hc.py v1.0 (18.2.2003),
Converts Turbomole aoforce output to a HyperChem
script file. This can be executed after importing the coordinates to HC to view the
vibrations.
- hin2pdbq.py v0.999 (16.5.2005),
Converts a HyperChem .hin-file to a PDBQ-file for for example
AutoDocking.
- hin2mol2.py v0.995 (22.3.2002),
Converts a HyperChem .hin-file to a Tripos MOL2-file.
- turboesp.py v0.1 (2.6.2003),
A script that calculates ESP-fitted charges based on a Turbomole COSMO-run.
Needs MMTK.
Quite useless...
- moscomb.py v0.2 (18.9.2006),
Combines two molecular orbital files into one. Useful for creating an
initial guess for a system combined of two fragments. Should be
especially useful for combining fragments with open shell centres
(this was at least why I wrote it :-) And yes, it could be much prettier...
- coord2dalmol.py v0.1 (31.1.2008),
Converts a Turbomole coord file to a
Dalton type MOLECULE file. Quite preliminary.
2000-2008
Mikael Johansson