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[Prasenjit Sen <prasen@mri.ernet.in>]

Dear Dr. Raty:
     Thank you very much for very helpful tips. However, I do not find the
parameter TKA in my output files. What I find printed at the end of each
MD step are:
 At the end of Moldyn step     0, ham= -9.31198762781272E+01 Ha.
 At the end of Moldyn step     0, POT.En.= -9.32131577569817E+01 Ha.
                              KIN+POT.En.= -9.31198762796956E+01 Ha.
etc.

Now if I try to extract the KE from this and calculate the temp. from
that, the value is not something close to the inteded temp. (of course,
what I have yet is a small run and things may not have thermalized), but
what I want to be sure about is I am looking at the right numbers. So,
1. Is this KIN En. just the ionic part, (as opposed to electronic or
the total KIN EN.)?
2. Is this the right way to calculate the effective temp.?
3. What is 'ham'?

I would appreciate receiving any inputs.


   With regards,
   Prasenjit Sen

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On Fri, 2 Jul 2004, Raty Jean-Yves wrote:

> Sven,
>
>
> What is printed is the temperature that is asked by the driver (eventually
> with a ramp), and what is called TKA in the output file. It is the average
> kinetic energy DIVIDED by the thermostat temperature. I used this quantity
> because it represents directly the fluctuations around the temperature
> required by the thermostat (so, the actual temperature is the product of
> this TKA and the temperature of the thermostat, at each step.)
>
> Regards,
>
> Jean-Yves Raty
>
>