Many thanks Jason,
Indeed, the manual states that verbose 2 will also print bonded terms if one trajectory is used.
All the best
George
On Mar 16, 2012, at 8:05 PM, Jason Swails wrote:
>
>
> 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 - 12:30:05 PDT
