[AMBER] MMPBSA: Default inp warnings

From: George Tzotzos <gtzotzos.me.com>
Date: Wed, 17 Sep 2014 14:39:25 -0300

Im using MMPBSA.py.MPI to calculate binding energies. The script Im using is:

Input file for running PB and GB
   interval=2, endframe=10000, verbose=1,
# entropy=1,
  igb=1, saltcon=0.100
  inp=1, istrng=0.100,

Using inp=1 throws out warning messages indicating that inp=1 is the old default

Running the same calculation with inp=2 and comparing the results the discrepancies for the Poisson Bolzmann binding energies are pretty huge

GENERALIZED BORN (inp=1) -22.3955 kcal/mol -22.7632 kcal/mol (Complex - Receptor - Ligand)

POISSON BOLTZMANN (inp=1) -18.7747 kcal/mol 0.8206 kcal/mol (Complex - Receptor - Ligand)

Id appreciate any suggestions regarding the differences in the results.

Thanks in advance


AMBER mailing list
Received on Wed Sep 17 2014 - 11:00:02 PDT
Custom Search