I believe you need to include at least one residue from both the receptor
and ligand in the print_res mask of the &decomp section. It looks like you
have only included residues from the receptor. If you add a residue from
the ligand (residues 683-687) to print_res, then it should work for you.
-Bill
On Fri, Aug 2, 2013 at 10:34 AM, Changqing Yan <ycqchemical.gmail.com>wrote:
> Dear Amber experts,
>
> Greetings!
>
> Is there any problem with this input file? Why I always end up with this
> eror?
>
> DecompError: Mismatch in number of decomp terms!
> Error occured on rank 0.
> Exiting. All files have been retained.
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
> Input file for running PB and GB
> &general
> startframe=4040,endframe=10000,
> interval=40,
> keep_files=0,
> receptor_mask=:1-682:688-694,
> ligand_mask=:683-687,
> strip_mask=:WAT:Na+
> /
> &gb
> igb=2, saltcon=0.100,
> /
> &pb
> indi=1, istrng=0.100,
> /
> &decomp
> idecomp=1,
> print_res="1-149,151-176,181-211,214-217,219-450,454-543,549-682",
> /
>
> Rgds,
> C.Q.
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D.
352-846-1633
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Received on Mon Aug 05 2013 - 08:00:02 PDT
