I'm using the following input file to calculate binding energies of a complex
Input file for running PB and GB
&general
interval=4, endframe=2000, verbose=1,
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
The energies obtained contain contributions from VDWAALS, EEL, EGB and ESURF but not from internal energy.
Is there a way to obtain this?
Regards
George
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Received on Fri Mar 16 2012 - 12:00:02 PDT
