AMBER Archive (2003)

Subject: EGB problem in MMPBSA

From: Obdulia Rabal (mrabal_at_iqs.es)
Date: Mon Jun 02 2003 - 06:11:45 CDT

Hi,

I have a problem with MM-PBSA. I can't get a value for EGB (with igb =4) for
the ligand, but I get results for both: complex and receptor.

For a single run an snapshot, I get:

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 nan nan 0.0000E+00 O14 1

 BOND = 17.3491 ANGLE = 42.7735 DIHED =
24.6843
 VDWAALS = -9.0749 EEL = -6.4576 EGB = nan
 1-4 VDW = 15.5431 1-4 EEL = -117.1440 RESTRAINT =
0.0000
  MAXIMUM NUMBER OF F EVALUATION EXCEEDED

I don't know what means nan.

Could anybody help me?

Thanks in advance.

Obdulia Rabal