Good morning. I am trying to perform residue decomposion analysis with
MMPBSA.py. I cant get the calculation to finish (it hangs up in the
ligand section). I inspected the input files and found that all energy
calculations are ok, but in the _MMPBSA_gb_decomp_lig.mdin file, the
"Residues to print" section is empty (posted below). I think that this
originates that the decomposition cant be performed.
_MMPBSA_gb_decomp_lig.mdin file:
File generated by MMPBSA.py
&cntrl
nsnb=99999, ntb=0, surften=0.0072,
extdiel=80.0, ncyc=0, cut=999.0,
gbsa=2, saltcon=0.15, imin=5,
idecomp=2, igb=5,
/
Residues considered as LIG
LRES 1 1
END
Residues to print
RES
END
END
The compiled test run is OK, that is to say that residues in the above
file are printed Ok. Any suggestion on were to look why the residue in
my specific case is not printed,
thank you very much in advance for the help,
best regards
Alfredo
--
************************************************************************
Dr. Mario Alfredo Quevedo.-
Departamento de Farmacia.-
Facultad de Ciencias Químicas.-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: 54351 4334163 Ext: 106
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Received on Wed Apr 11 2012 - 07:30:05 PDT
