Hi,
Amber 12 is 4 years old. I would recommend upgrading to AmberTools 16
and repeating your calculation first.
-Dan
On Thu, Jun 23, 2016 at 5:07 AM, 徐明远 <mingyuan_xu2014.163.com> wrote:
> Dear Amber members:
> when i calculate the binging energy between a metalloprotein and a OH-with MMPBSA in amber 12 ,I met an Error :LengthError: length mismatch in energy vectors
> I look through the temperary files .I find out these files both end with '' MM/PBSA processing done!"
> _MMPBSA_complex_gb.mdout.0 _MMPBSA_ligand_pb.mdout.0
> _MMPBSA_complex_pb.mdout.0 _MMPBSA_receptor_gb.mdout.0
> _MMPBSA_ligand_gb.mdout.0 _MMPBSA_receptor_pb.mdout.0
>
>
> but i didn't find out the Final result file .
> my mmpbsa.in file is as follow:
> Input file for running PB and GB
> &general
> endframe=50, keep_files=2,
> /
> &gb
> igb=2, saltcon=0.100,
> /
> &pb
> istrng=0.100,
> inp=2,
> radiopt=0,
> /
> my command line like this :
>
>
> MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -cp complex_vac.prmtop -rp protein_vac.prmtop -lp ligand_vac.prmtop -y OH_mmpbsa.crd >mmpbsa.log
>
>
>
>
> can you give any advice ?
> thank you
>
>
>
>
>
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Jun 23 2016 - 07:30:04 PDT
