Hello:
I've calculated MM/PBSA with following parameters:
Input file for running PB & GB
&general
endframe=400, verbose=0, interval=4
/
&pb
fillratio=4.0, istrng=0,
inp = 1, radiopt = 0, indi = 4.0,
/
However, I notice that the results are strange:
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err.
of Mean
-------------------------------------------------------------------------------
VDWAALS -31.3401 2.3224 0.2322
EEL -8.2072 0.7814 0.0781
EPB 8.9154 0.6810 0.0681
ENPOLAR -2.7111 0.0617 0.0062
EDISPER 0.0000 0.0000 0.0000
DELTA G gas 0.0000 0.0000 0.0000
DELTA G solv 0.0000 0.0000 0.0000
DELTA TOTAL 0.0000 0.0000 0.0000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Does anybody have any idea?
thx a lot
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 27 2015 - 03:00:02 PDT
