AMBER Archive (2008)

Subject: Re: AMBER: install amber tools

From: David A. Case (case_at_scripps.edu)
Date: Wed May 28 2008 - 11:56:30 CDT

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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