Fix radius of gyration definition.

RadostW · Feb 24, 2025 · 4d9cfa2 · 4d9cfa2
1 parent 18534ae
commit 4d9cfa2
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/docs/source/index.rst b/docs/source/index.rst
@@ -145,7 +145,7 @@ Example use
     )  # sizes in angstroms
 
     centre_of_mass = np.mean(ensemble, axis=1)  # shape = (conformer,3)
-    gyration_radius = np.sqrt(np.mean((ensemble - centre_of_mass.reshape(-1, 1, 3)) ** 2))
+    gyration_radius = np.sqrt(3) * np.sqrt(np.mean((ensemble - centre_of_mass.reshape(-1, 1, 3)) ** 2))
 
     bootstrap_rounds = 5
     if args.sigmas: