CDTK
Contents:
Installation of CDTK
Example (GAMESSUS): Sampling initial conditions for a water molecule
Example (GAMESSUS): Excited H
2
O
+
in external electric field (BO+FSSH)
Example (GAMESSUS): Dynamics of H
2
+
Fewest Switches Surface Hopping.
Example (XMOLECULE): Dynamics of H
2
O
+
with a classical electron
Example (XMOLECULE): H
2
O exposed to x-ray pulse
Example (XMOLECULE): H
2
O
+
hole dynamics
Example (XMOLECULE): Liquid water (embedded QM/MM)
Description of file formats
CDTK
CDTK package
Subpackages
Submodules
CDTK.an_absorptionCS module
CDTK.an_coord module
CDTK.an_coreEnergies module
CDTK.an_getHessian module
CDTK.an_plt_rho1D module
CDTK.an_plt_rho2D module
CDTK.an_runall module
CDTK.an_traj2vtf module
CDTK.an_waterGeom module
CDTK.analyze module
CDTK.cdtk2hdf5 module
CDTK.cdtk2xyz module
CDTK.gmx2cdtk module
CDTK.gmxtopol2ffclass module
CDTK.xmodel module
CDTK.xpyder module
CDTK.xsample module
Module contents
CDTK
CDTK
CDTK package
CDTK.an_getHessian module
View page source
CDTK.an_getHessian module
CDTK.an_getHessian.
start
(
)
[source]
Wrapper for starting the program. Needed for good unit test coding.