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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Received on Thu Jun 23 2016 - 04:30:02 PDT
