On Tue, Jun 10, 2014 at 11:57 AM, Senthil Natesan <sen.natesan.yahoo.com>
wrote:
> Thank you Jason.
>
> I am running GB, PB and NMode analysis as well.
>
>
> The input file is:
>
> &general
> startframe=50, endframe=99999, interval=100,
> verbose=2,
>
> /
> &gb
> igb=5, saltcon=0.150,
> /
> &pb
> istrng=0.15,
> /
> &nmode
> nmstartframe=50, nmendframe=99999, nminterval=100,
> maxcyc=50000, drms=0.0001,
> /
>
> I submitted the job with the following input command:
>
> MMPBSA.py -O -i mmpbsa.in -o mmpbsa.out -sp complex_solvated.prmtop -cp
> complex.prmtop -rp protein.prmtop -lp peptide.prmtop -y
> complex_solvated_prod1.mdcrd complex_solvated_prod2.mdcrd
>
>
> The calculation ran successfully for the ligand (peptide), but failed for
> both complex and receptor as both contains Zn. The error message is
>
> Error: No potential terms in sander output ! Check output files.
>
You need to check the output files (e.g., _MMPBSA_complex_gb.mdout.0) for
the real error messages.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jun 10 2014 - 09:30:04 PDT
