From 8dd507afed97bf1d3508a4f5ac1176820dfaeff5 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Wed, 24 Jul 2019 12:57:26 +0200 Subject: [PATCH] uff --- user-doc/tutorials/aa-lugano-6b.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt index 119bb72db..311f2d162 100644 --- a/user-doc/tutorials/aa-lugano-6b.txt +++ b/user-doc/tutorials/aa-lugano-6b.txt @@ -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 -- GitLab