On Mon, Nov 1, 2010 at 3:54 PM, g t <sketchfoot.gmail.com> wrote:
> Hi,
>
> I'm doing a TI calculation and have encountered a few issues with setting
> idecomp to 2 and the RRES and LRES cards.
>
> input file:
> Receptor
> RRES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
> 8003 80013 8014
>
80013 should be 8013. I don't know how this is handled. Do you still get
the error if you correct this?
> END
> Ligand
> LRES 158
> END
> Residues_TOprint
> RES 1 158 172 174 1242 1244 2539 2541 4578 4580 6117 6119 7038 7040 8001
> 8003 80013 8014
>
Same error here.
> END
> END
>
>
> ################################################################################
> My output files comes out as:
> Receptor
>
>
Good luck!
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 01 2010 - 13:30:02 PDT
