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.xmodel module
View page source
CDTK.xmodel module
CDTK.xmodel.
start
(
)
[source]
Wrapper for starting the program. Needed for good unit test coding.
CDTK.xmodel.
terminate
(
m
)
[source]