[CPMD-list] classical MD velocity incorporation in CPMD input file

[sanjeev narooka]

Hello All cpmd user

I have one more question, in Axel web page it is
indicated that
  
"Archive the coordinates and velocities of the last 
50 
            -----------------------------
ps of the trajectory at 2 fs distance for late"

i can have the coordinates of all atoms from moldy to
be used in cpmd run, but it is not possible to get the
velocity of every atoms separately by using moldy
utility "dumpext" as it is providing only centre of
mass velocity  not the velocity of all 32 oxygen atom,
or the velocity of 64 Hydrogen atom.

and i think in order to have cpmd read the old
velocity, we first have to generate a Gemetry file in
the cpmd format using these velocities obtained from
previous classical md run. And then start cpmd
specifying Restart,if i am right

so how it is possible to label the velocity of all
atoms in the supercell of cpmd. or we have to make
cpmd read only the velocity of centre of mass and that
will be the incorporation of old velocity from
classical run in cpmd input file

thanks
your truly
sanjeev






		
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