Amber Force Field Parameters for the Tetrahedron-Shaped Zinc Divalent Cation MASS D2 3.0 D3 3.0 D4 3.0 ZN 47.390 BOND ZN-D2 800.0 0.90 ZN-D3 800.0 0.90 ZN-D4 800.0 0.90 D2-D3 800.0 1.273 D2-D4 800.0 1.273 D3-D4 800.0 1.273 ANGLE D2-ZN-D2 250.0 180.0 D3-ZN-D3 250.0 180.0 D4-ZN-D4 250.0 180.0 D2-ZN-D3 250.0 90.0 D2-ZN-D4 250.0 90.0 D3-ZN-D4 250.0 90.0 ZN-D2-D3 250.0 45.0 ZN-D2-D4 250.0 45.0 ZN-D3-D2 250.0 45.0 ZN-D3-D4 250.0 45.0 ZN-D4-D2 250.0 45.0 ZN-D4-D3 250.0 45.0 D2-D3-D2 250.0 90.0 D2-D4-D2 250.0 90.0 D3-D2-D3 250.0 90.0 D3-D4-D3 250.0 90.0 D4-D2-D4 250.0 90.0 D4-D3-D4 250.0 90.0 D2-D3-D4 250.0 60.0 D2-D4-D3 250.0 60.0 D3-D2-D4 250.0 60.0 DIHE ZN-D4-D3-D2 1 0.0 35.3 2.00 ZN-D2-D3-D4 1 0.0 35.3 2.00 ZN-D2-D4-D2 1 0.0 35.3 2.00 ZN-D4-D3-D4 1 0.0 35.3 2.00 ZN-D4-D2-D4 1 0.0 35.3 2.00 ZN-D4-D2-D3 1 0.0 35.3 2.00 ZN-D3-D4-D2 1 0.0 35.3 2.00 ZN-D3-D2-D4 1 0.0 35.3 2.00 ZN-D2-D3-D2 1 0.0 35.3 2.00 ZN-D2-D4-D3 1 0.0 35.3 2.00 ZN-D3-D4-D3 1 0.0 35.3 2.00 ZN-D3-D2-D3 1 0.0 35.3 2.00 D2-D4-D3-D4 1 0.0 35.3 2.00 D2-D4-D3-D2 1 0.0 35.3 2.00 D2-D3-D2-D3 1 0.0 35.3 2.00 D3-ZN-D2-D4 1 0.0 35.3 2.00 D2-ZN-D3-D4 1 0.0 35.3 2.00 D4-ZN-D2-D3 1 0.0 35.3 2.00 D2-ZN-D3-D2 1 0.0 35.3 2.00 D3-D2-D4-D2 1 0.0 35.3 2.00 D3-ZN-D3-D4 1 0.0 35.3 2.00 D3-D2-D3-D4 1 0.0 35.3 2.00 D3-D4-ZN-D4 1 0.0 35.3 2.00 D2-ZN-D2-D4 1 0.0 35.3 2.00 D2-ZN-D2-D4 1 0.0 35.3 2.00 D2-ZN-D2-D3 1 0.0 35.3 2.00 D2-ZN-D4-D3 1 0.0 35.3 2.00 D2-ZN-D4-D2 1 0.0 35.3 2.00 D2-D4-ZN-D3 1 0.0 35.3 2.00 D2-D4-ZN-D3 1 0.0 35.3 2.00 D2-D4-ZN-D4 1 0.0 35.3 2.00 D2-D4-D2-D4 1 0.0 35.3 2.00 D2-D3-ZN-D3 1 0.0 35.3 2.00 D2-D3-ZN-D4 1 0.0 35.3 2.00 D2-D3-ZN-D4 1 0.0 35.3 2.00 D2-D3-D4-D3 1 0.0 35.3 2.00 D2-D3-D2-D4 1 0.0 35.3 2.00 D2-D3-D2-D4 1 0.0 35.3 2.00 D2-D3-D4-D3 1 0.0 35.3 2.00 D2-D4-ZN-D3 1 0.0 35.3 2.00 D2-D4-ZN-D4 1 0.0 35.3 2.00 D2-D4-ZN-D3 1 0.0 35.3 2.00 D2-D4-D2-D4 1 0.0 35.3 2.00 D3-D4-D2-D4 1 0.0 35.3 2.00 D3-D4-D3-D4 1 0.0 35.3 2.00 D3-D4-D2-D4 1 0.0 35.3 2.00 D4-ZN-D2-D4 1 0.0 35.3 2.00 D4-ZN-D3-D4 1 0.0 35.3 2.00 D4-ZN-D2-D4 1 0.0 35.3 2.00 D4-ZN-D3-D4 1 0.0 35.3 2.00 D4-D2-ZN-D4 1 0.0 35.3 2.00 D4-D2-D3-D4 1 0.0 35.3 2.00 D4-D2-D3-D4 1 0.0 35.3 2.00 D4-D2-D4-D3 1 0.0 35.3 2.00 D4-D3-ZN-D4 1 0.0 35.3 2.00 D4-D3-D2-D4 1 0.0 35.3 2.00 D4-D3-D2-D4 1 0.0 35.3 2.00 D4-D3-D4-D3 1 0.0 35.3 2.00 D4-D2-ZN-D4 1 0.0 35.3 2.00 D4-D2-D3-D4 1 0.0 35.3 2.00 D4-D2-D3-D4 1 0.0 35.3 2.00 D4-D2-D4-D3 1 0.0 35.3 2.00 D4-D3-ZN-D4 1 0.0 35.3 2.00 D4-D3-D2-D4 1 0.0 35.3 2.00 D4-D3-D2-D4 1 0.0 35.3 2.00 D3-ZN-D2-D3 1 0.0 35.3 2.00 D3-ZN-D4-D3 1 0.0 35.3 2.00 D3-ZN-D2-D3 1 0.0 35.3 2.00 D3-ZN-D4-D3 1 0.0 35.3 2.00 D3-D2-ZN-D3 1 0.0 35.3 2.00 D3-D2-D4-D3 1 0.0 35.3 2.00 D3-D2-D4-D3 1 0.0 35.3 2.00 D3-D4-ZN-D3 1 0.0 35.3 2.00 D3-D4-D2-D3 1 0.0 35.3 2.00 D3-D4-D2-D4 1 0.0 35.3 2.00 D3-D4-D2-D3 1 0.0 35.3 2.00 D3-D4-D2-D4 1 0.0 35.3 2.00 D3-D4-D3-D4 1 0.0 35.3 2.00 D3-D2-ZN-D3 1 0.0 35.3 2.00 D3-D2-D4-D3 1 0.0 35.3 2.00 D3-D2-D4-D3 1 0.0 35.3 2.00 D3-D4-ZN-D3 1 0.0 35.3 2.00 D3-D4-D2-D4 1 0.0 35.3 2.00 IMPROPER X -ZN -D2-X 0.0 180. 2. X -ZN -D3-X 0.0 180. 2. X -ZN -D4-X 0.0 180. 2. X -D2 -D3-X 0.0 180. 2. X -D2 -D4-X 0.0 180. 2. X -D3 -D4-X 0.0 180. 2. NONB D2 0.050 0.00 D3 0.050 0.00 D4 0.050 0.00 ZN 3.100 1.0E-6