On Tue, Jul 17, 2007, Lili Peng wrote:
>
> Thanks for your reply, but when I ran the minimization, I get the following
> output:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 15 -2.4644E+04 4.0874E+00 5.3106E+01 O8 83
>
>
> I only seem to get an output for "energy". Is this the total energy or the
> potential energy?
In minimization, there is no kinetic energy: all of the energy is potential
energy. So, the "energy" line above means potential energy.
...dac
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Received on Wed Jul 18 2007 - 06:07:53 PDT
