Following is my input file for QM-MM-GBSA calculations.
The DELTA Total in the output file is "nan".
MM-GBSA works fine though. The error is only when I try QM.
Does anyone know what's wrong? Am I loading too few frames?
Input file for GB and PB calculation
&general
startframe=501, endframe=5000, interval=100,
verbose=2, keep_files=0,
strip_mask=":WAT,Cl-,Na+"
/
&gb
ifqnt=1, igb=5, saltcon=0.150,
qm_residues="10,12,13,17", qm_theory="PM3"
/
Last few lines of the output file.
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND nan nan
nan
ANGLE -0.0000 0.0001
0.0000
DIHED -0.0000 0.0001
0.0000
VDWAALS -7.9534 3.4239
0.5104
EEL 1.6857 9.9717
1.4865
1-4 VDW nan nan
nan
1-4 EEL nan nan
nan
EGB 1.1483 12.0448
1.7955
ESURF -1.3637 0.5805
0.0865
ESCF nan nan
nan
DELTA G gas nan nan
nan
DELTA G solv -0.2154 11.9079
1.7751
DELTA TOTAL nan nan
nan
--
Thanks,
Jubilant
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Received on Sat Jan 05 2019 - 14:30:02 PST
