Zhao (2010)

Provides

Overview

Implements forcefield found in “A force field for dynamic Cu-BTC metal-organic framework”, L. Zhao & Q. Yang, Q. Ma, C. Zhong, J. Mi, and D. Liu, J. Mol. Model. 17, 227 (2011).

Implementation Notes

Atom Typing

• In order to cater for the differentiation between O(1) and O(2) atoms in angles, we override the term assignment and do this by hand since there is no way to determine the correct parameters by atom type / connectivity alone.

Intramoilecular Parameters

• Torsion O-Cu-O-C1 is present in the model but not in Table 4. In the original reference (page 230, RHS) the authors state that “In addition, two torsion terms Cu-O-C(1)-C(2) and Cu- O-C(1)-O were also included for interactions between the cluster and organic part…” which suggests that the O-Cu-O-C1 term is explicitly not set.

• Improper terms are given with the central atom C at position 2 (i-C-j-k) and a reordered here to put the central atom at position 1 (C-i-j-k).