On Thu, Sep 16, 2010, Baptiste Legrand wrote:
>
> Finally, is there a script (or a simple manner) available to extract
> specifically the Etot and restraints lines of the last step in all the
> "sa.out" files after the sa to select the most representative structures?
The "sviol" and "sviol2" scripts (in $AMBERHOME/src/nmr_aux) sound like they
might be close to what you want. You might have to tweak them, but they could
be a good starting point.
...ddac
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Received on Thu Sep 16 2010 - 09:30:04 PDT
