Hi
I am trying to do mmpbsa calculation using following script
set amber = $AMBERHOME/bin/MMPBSA.py.MPI
#Write input below
cat > mmpbsa.in << EOF
Input file for running PB
&general
startframe=1, endframe=58750, interval=2,
/
&gb
igb=5, saltcon=0.100,
/
&pb
istrng=0.100,
/
#Execute MMPBSA job serial version
mpirun -np 16 $amber -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.out -sp PRMT7_WT_NH2.prmtop -cp complex.prmtop -rp receptor.prmtop -lp peptide.prmtop -y *.crd
so the script crashes and there seems to be no error in the output file.
I don't know where I am committing mistake.
kindly help me out
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Received on Mon Jul 11 2016 - 14:00:02 PDT
