On Tue, Sep 07, 2010, Baptiste Legrand wrote:
>
> I'm a new amber user (I'm more familiar with cns). At the moment, I'm
> following the tutorial4 on the nmr refinement on a DNA duplex to
> determine a modified peptide conformation. All is fine but I'm quite
> surprised to have only one structure at the end of the sander run and
> not a set of structure. Is there an option to activate or a more
> specific protocol to calculate several structures?
In Amber, you are expected to run the refinement many times (with random
initial velocites, or different starting structures) in order to obtain a
family of structures.
....dac
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Received on Tue Sep 07 2010 - 05:30:05 PDT
