> < Ewald error estimate: 0.5094E-16
> ---
> > Ewald error estimate: 0.0000
This is not a problem, don't worry about it. In this situation 10^-16 is
approximately the same as 0.0. It is simply that in one case the calculation
of the error gets rounded down to zero and in the other case it doesn't.
This number is in units of KCal/mol and so as you can probably guess a value
of 10^-16 vs 0.0 is no concern.
Essentially when you run the tests any differences in the last significant
figure and or very small numbers that get rounded to zero are perfectly
normal and no cause for concern.
All the best
Ross
/\
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Sun May 21 2006 - 06:07:06 PDT
