diff --git a/pymbar/mbar.py b/pymbar/mbar.py index 893a46a9..60f3a01b 100644 --- a/pymbar/mbar.py +++ b/pymbar/mbar.py @@ -293,7 +293,7 @@ def __init__( for k in range(K): for l in range(k): diffsum = 0 - uzero = u_kn[k, indices] - u_kn[l, indices] + uzero = self.u_kn[k, indices] - self.u_kn[l, indices] diffsum += np.dot(uzero, uzero) if diffsum < relative_tolerance: self.samestates.append([k, l])