On Fri, Oct 08, 2004, Daniel Wetzler wrote:
>
> I 'm trying to calculate the binding enrgy of a ligand to
> a protein using ANAL.
>
> TITLE 'Test'
> 1 0 0 0 20 1
> 0 51.4828921 39.7147560 57.5269096 90.0
> 7 0 1 0 50 1
> 12.0 .0 1.2 4.0
> 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
> IOPT 'ENERGY'
The above line should just say ENERGY (starting in column 1). Remove the IOPT
and the single quotes.
....good luck...dac
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Received on Fri Oct 08 2004 - 17:53:01 PDT
