[gmx-users] How to calculate enthalpy

[pooja_gupta at nccs.res.in]

Thanks Vitaly

but how??

let's say the difference between unfolded to folded protein is 100 water
molecules. What is the correct procedure to calculate (theoretically) the
entrapy correspond to single water molecule for stabilizing/destabilizing
the protein.

help me

> Sure, you can.
>
>
>
> Dr. Vitaly V. Chaban
>
>
> On Mon, Jul 15, 2013 at 8:38 AM, <pooja_gupta at nccs.res.in> wrote:
>
>> Hi
>>
>> I want calculate the enthalpy of water molecule corresponding to protein
>> folded and unfolded state.
>> How much a single water molecule (enthalpy and free energy) contribute
>> in
>> folding ?
>> Can we calculate enthapy from g_energy?
>>
>>
>>
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