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Below you can find reference results -\image html lugano-6b-ffUB.png "Free energy as a function of coordination between Mg and water oxygens, both for Mg bound and unbound" +\image html lugano-6b-ffcnUB.png "Free energy as a function of coordination between Mg and water oxygens, both for Mg bound and unbound" \subsection lugano-6b-ex-4 Exercise 4: Standard affinity @@ -138,9 +141,9 @@ compute the standard affinity of the Mg to the phosphate. In order to do so you should compute the relative probability of seeing the Mg bound to the phosphate and in the bulk region. -TO COMPLETE. - -\subsection +For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should multiply the +weight of the unbound state by a factor \f$ \frac{4\pi}{3}(2.5^3-1.5^3)/V_{mol} \f$ +where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L concentration. */ -- GitLab