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
Received on Mon Jun 02 2003 - 12:53:00 PDT
