[gmx-users] How to calculate enthalpy

[Dr. Vitaly Chaban]

H = U +pV, all these terms are available through g_energy.

Your resulting values will be per mole, so I would perform no additional
normalization.

Personally, I would simulate all cases (folded, unfolded, etc) with the
same number of waters -- to avoid any possible artifacts.



Dr. Vitaly V. Chaban




On Mon, Jul 15, 2013 at 9:34 AM, <pooja_gupta at nccs.res.in> wrote:

> 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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