On Wed, May 28, 2008, Alejandro Valbuena wrote:
>
>
> 1c1
> < radius of gyration: 7.340
> ---
> radius of gyration: 7.294
> FAILED (OK if gyration radius is about 7 or
Is this really not clear?? It says "OK if gyration radius is about 7".
Can you elaborate on what is confusing to you?
> 1c1
> < Glob. min. E = -122.793 kcal/mol
> ---
> Glob. min. E = -124.234 kcal/mol
> FAILED (probably OK if energy is -115 to -125)
Same question as above. Different computers give divergent results here
because of bifurcation after roundoff errors. The mesage is "OK if energy
is -115 to -125). What question are you really asking?
> possible FAILURE: check source.out.dif
Please do what is requested: examine source.out.dif.
> possible FAILURE: check box.out.dif
Please do what is requested: examine box.out.dif.
...dac
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Received on Sun Jun 01 2008 - 06:07:14 PDT
