Questions tagged [statistical-thermodynamics]
Questions relating to the discipline of statistical thermodynamics.
54
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Calculating diffusion coefficient from Mean Squared Displacement
I am performing a molecular dynamics simulation and I have calculated the velocity autocorrelation function (VACF), $\psi (t)$ and mean square displacement, $\langle (\Delta r)^2 \rangle$. In my ...
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11
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Are there any MD packages that do proper free energy sampling in the NPT ensemble?
Statistical Mechanics is the basis of molecular level calculations of properties and averages. Nowadays free energy calculations are fairly "turn-the-crank", which is not necessarily a good ...
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How do you calculate the "true" chemical potential in classical density functional theory?
In classical density functional theory, one traditionally calculates the chemical potential by taking the variational derivative,
\begin{equation}
\mu_{i} = \frac{\delta F}{\delta \rho_{i}}\tag{1}
\...
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What contributes to the total enthalpy of a system?
This answer refers to a paper that calculates $\Delta H$ as $\Delta E_{\textrm{electronic}} + \Delta E_{\textrm{vibrational}}$.
However, what if I had enough computing power, and I wanted to get the ...
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