[AMBER] Fwd: no info contained in Residues to print section - MMPBSA.py

From: Alfredo Quevedo <alfredoq.fcq.unc.edu.ar>
Date: Wed, 11 Apr 2012 11:03:01 -0300

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
  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
Residues to print

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

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
Received on Wed Apr 11 2012 - 07:30:05 PDT
Custom Search