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)
I'm sure the MMPBSA.py version have updated to lastest one(5/24/2010)
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
$AMBERHOME is /opt/amber11
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 don't know what's wrong with it
What's the possible problem and how can I fixed it
Thanks for your help
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Received on Thu Apr 14 2011 - 03:00:02 PDT
