fixed minimization

marrink-lab · Apr 22, 2024 · bf0a8c7 · bf0a8c7
1 parent 113762a
commit bf0a8c7
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/polyply/src/minimizer.py b/polyply/src/minimizer.py
@@ -183,7 +183,7 @@ def target_function(positions):
                 energy += new
         return energy
 
-    opt_results = scipy.optimize.minimize(target_function,
+    opt_results = scipy.optimize.minimize(target_function, positions,
                                           method='L-BFGS-B',
                                           options={'ftol': 0.001, 'maxiter': 100})