Le 16/09/2010 18:19, case a écrit :
> 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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Thanks, the sviol script works not so bad. It stopped at the line 327
and gave me statistics only for the fifty first structures,
nevertheless it did a good job. I will have a look on it.
All my Etot are around 50 (and not negatives) using the SA protocols in
the tutorial "refinement of the DNA duplex". I will try to increase the
number of steps or perhaps heating the systeme until 1000K instead of 600K.
All the best,
Baptiste
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Received on Thu Sep 16 2010 - 10:30:04 PDT
