Dear All,
Within an embedded python script in a NWChem 6.5 calculation, I am rotating a molecule and obtaining
its ESP at these different orientations:
property
esp
grid output esp.cube
end
.....
python
#Carry out some rotations
....
# Update file name
rtdb_put('prop:grid:output', "0_000" +'.cube')
print task_property('dft')
end
However, I would also like to obtain an electron density at these conformation as well,
and following the pattern above, it seems that dplot should be able to do this:
dplot
...
end
....
python
#Carry out some rotations
....
# Update file name
rtdb_put('dplot:File_Out', "0_000" +'.density.cube')
print dplot
end
However, this does not work; I understand dplot is special in some way. Is there anyway I can access the electron density within the python script in the same way that I have obtained the ESP above?
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