[MMTK] how to calculate density of state for a specific atom

Nitin kumar.nitin at gmail.com
Thu Mar 15 15:59:27 UTC 2007


Hi,

   I have a trajectory file (.nc file) for a collection of atoms e.g. 20
Hydrogen, 10 Oxygen etc. Using xMoldyn one can calculate the density of
state (d.o.s.) for the whole set i.e. 20 H + 10 O , or for a group of atoms
e.g. 20H or 10 O only; but how can we select a particular Hydrogen let say
the 7th Hydrogen and calculate it's d.o.s. ?

Thanks.

Nitin
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