On Mon, Jul 10, 2006, Andrea Bortolato wrote:
>
> I have to correctly set the noshakemask option
> for my TI calculation.
>
> The problem is that the residue number and the
> atom number is different between the pdb file
> created by ambpdb and the desc command in leap.
Can you give an example? This doesn't seem to happen to me. You can use
the "ambmask" program to see exactly which atoms match your atom expression --
maybe that will help.
....dac
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Received on Wed Jul 12 2006 - 06:07:11 PDT
