exercises:2014_ethz_mmm:nacl_free_energy
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exercise:nacl_free_energy [2014/05/30 11:31] – [Average Largange multiplier for NaCl in water at 350K (incomplete)] oschuett | exercise:nacl_free_energy [2014/05/30 15:17] – [2. Task: Free energy curve at 1K (gas phase)] oschuett | ||
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From these forces the free energy difference can be obtained via integration: | From these forces the free energy difference can be obtained via integration: | ||
\begin{equation} | \begin{equation} | ||
- | \Delta A = \int_a^b F(x)\, dx | + | \Delta A = -\int_a^b F(x)\, dx |
\end{equation} | \end{equation} | ||
A dissociation profile can be obtained by choosing the closest distance $d_{min}$ as lower integration-bound: | A dissociation profile can be obtained by choosing the closest distance $d_{min}$ as lower integration-bound: | ||
\begin{equation} | \begin{equation} | ||
- | A(d) = \int_{d_{min}}^d F(x)\, dx | + | A(d) = -\int_{d_{min}}^d F(x)\, dx |
\end{equation} | \end{equation} | ||
exercises/2014_ethz_mmm/nacl_free_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1