On Tue, Jul 12, 2005, Yogesh Sabnis wrote:
>
> I am trying to use Anal in Amber8 to calculate the
> interaction energies between each residue in the
> protein. The ligand is the 199th residue. But, it does
> not seem to work.
>
> Here is my anal.in file:
> Calculate the interaction energies between each
> residue (ligand, water)
> 1 0 0 0 0 1
> 0 0.0 0.0 0.0 0.0
> 1 0 1 0 50 0
> 15.0 2.0 1.2 4.0
> 1 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0
> ENERGY
> END
^^^ I think(?) this card is getting in the way; try removing it.
> interaction energy analysis
> RES -1 199
> END
> END
> STOP
.....dac
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Received on Tue Jul 12 2005 - 23:53:00 PDT
