diff --git a/polyply/src/minimizer.py b/polyply/src/minimizer.py index 40be28d0..bc3948bb 100644 --- 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})