Hello,
You should probably forward these types of emails to the Amber mailing list
so they're archived. That's where all questions regarding MMPBSA.py should
now be forwarded.
I'm guessing the issue you're seeing has to do with your AMBERHOME. What
does
echo $AMBERHOME
return? Also note that a significantly updated version of MMPBSA.py will be
released with the new AmberTools shortly, so you may have more luck with
that version when it comes out.
Hope this helps,
Jason
On Thu, Apr 14, 2011 at 1:17 AM, 陳昭同 <dond750507.gmail.com> wrote:
> Dear Amber user's
>
> I try to us MMPBSA.py.MPI for nab_nmode calculation
> So I install the mpi4py for python version.(Using PGI compile)
>
> My input file is
> Input file for running entropy calculations using NMode
> &general
> endframe=50, keep_files=2,
> /
> &nmode
> nmstartframe=5, nmendframe=45,
> nminterval=5, nmode_igb=1, nmode_istrng=0.1,
> /
> is same as tutorial input file from Amber website
>
> and the most possible problem is my execute file(named md)
>
> mpirun -np 1 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa2.in -o
> FINAL_RESULTS_MMPBSA.dat -sp 02-S.top -cp 02-com.top -rp receptor.top -lp
> 02.top -y min3.mdcrd > progress.log
> When I running execute file(./md)
> there is a error message
> Error: Command line argument "-p4pg" not recognized!
>
> I search similiar question on Website
> but I didn't know what's wrong with it
>
> What's the possible problem and how can I fixed it
>
> Thanks for your help
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Apr 14 2011 - 01:30:02 PDT
