diff --git a/ffprime/bond.py b/ffprime/bond.py index cf4ef0c..5082803 100644 --- a/ffprime/bond.py +++ b/ffprime/bond.py @@ -28,6 +28,8 @@ def __init__(self, log_path="bonding/lig.log", fchk_path="bonding/lig.fchk"): print("Eigenvectors are orthonormal.") else: raise ValueError("Eigenvectors are not orthonormal.") + else: + self.hess_new = self.hess.copy() self.hess_new = (self.hess_new * 627.509391) / (0.529 ** 2) self.hess = (self.hess * 627.509391) / (0.529 ** 2)