Using "idecomp" sounds like a way to get the answer/energy you want, and
that is probably the way I would go about it, also.
-Bill
On Fri, Jun 24, 2011 at 3:14 AM, "André C. Stiel" <
andre.stiel.tuebingen.mpg.de> wrote:
> hi,
>
> kind of a simple problem (i hope): i did a minimization using AMBER 11:
>
> &cntrl
> imin = 1,
> maxcyc = 2500,
> ncyc = 1000,
> ntb = 1,
> ntr = 0,
> cut = 10.0
> /
>
> In the .out file I get the energy information over the whole protein. What
> should I do to just get the energies of a single amino acid?
> Is "idecomp" the way? Mind, I don´t want any fancy stuff, I just want to
> know how "happy" this particular amino acid is energy wise.
>
> Thanx a lot!
>
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Fri Jun 24 2011 - 05:30:03 PDT
