On Mar 16, 2012, at 2:58 PM, George Tzotzos <gtzotzos.me.com> wrote:
> 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?
Set verbose to 2. I think this is stated in the manual, but I will check.
Note that the internal potential terms are never omitted for multiple trajectories, nor are they omitted for single trajectories if they don't cancel in the difference.
HTH,
Jason
>
> Regards
>
> George
>
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Received on Fri Mar 16 2012 - 12:30:04 PDT
