[CPMD-list] water cpmd-input

[Axel Kohlmeyer]

dear sanjeev,

do you want to have an input for a plain 32 bulk water
system or the 32 water plus one hydronium system as 
described in the webpage?

as for the classical equilibration '1fs apart' remark,
it means, that you do not dump _all_ configurations, but
only those after 1fs of simulation time. how often this is
depends on the length of the timestep. the idea is, that
the frequency is similar to the one of the CPMD runs, so
that you could visualize the trajectories alongside.
upon closer inspection i noticed, however, that the value
did not get updated during the last revision of the page
and it should in fact read '2fs' to match the later
CPMD trajectories.

regards,
	axel kohlmeyer.


On 29 Dec 2004, sanjeev narooka wrote:

Dear all user,

can i have an cpmd-input file of 32 water molecules 
if somebody have the same please send me 
which was prepared in conjection with "moldy"
and was used in cpmd run and shows the velocity and coordinates 
discussed in axel kohlmeyer web page (water tutorial)
and please let me know what is the meaning of the term "at 1fs distance"
used by axel in his sentence.how can i set this 
"Archive the coordinates and velocities of the last  50 ps of the trajectory at 1 fs distance for later analysis and/or visualization."
thanks 
sanjeev


-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.