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Commit 8dd507af authored by Giovanni Bussi's avatar Giovanni Bussi
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......@@ -141,9 +141,9 @@ compute the absolute binding 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 and normalize to 1 mol/M concentration.
For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should divide the
For instance, if you define bulk the region between 1.5 and 2.5 nm, you should divide 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.
where \f$V_{mol}=1.66 nm^3\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
The absolute binding affinity is then defined as \f$-k_BT \log \frac{w_B}{w_U} \f$.
You should obtain a value of approximately 50.4 kj/mol
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