Hi again,
I am trying to analyze the problem with a smaller system.
I think when i use icons option in nmode, in the second derivative
calculation part, it uses the restraints on the whole molecule not only
on the group that I define in the input file. Is this the way how
restraints are implemented in nmode?
thanks a lot,
sebnem
On Tue, 28 Mar 2006, David A. Case wrote:
> On Tue, Mar 28, 2006, sebnem.mercury.chem.pitt.edu wrote:
>
> > group
> > 1
> > RES 35 279
> > END
> > END
>
> I don't see anything obviously wrong, but this is a very big system to be
> doing normal modes on. If you want to explore things in more detail, try
> printing out the Hessian elements for a very small test case, and work your
> way up in size.
>
> ...dac
>
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Received on Sun Apr 02 2006 - 06:10:11 PDT
