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-- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Candidate 352-392-4032 On Apr 11, 2012, at 10:03 AM, Alfredo Quevedo <alfredoq.fcq.unc.edu.ar> wrote: > 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 > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Wed Apr 11 2012 - 12:00:03 PDT