[MMTK] Partial energy computation

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Nov 21 11:22:59 CET 2003


On Thursday 20 November 2003 23:39, Dmitriy Morozov wrote:

> As a quick follow-up question to my previous ones, what are the
> units for the energy returned by universe.energy()? Why is it

kJ/mol

> Ignore the timings for now, -6070 and 4993 are quite a bit of a
> difference. Or am I missing something?

The absolute energies for the different electrostatics methods are quite 
different, but energy differences between different configurations should be 
similar.

Konrad.
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