. 2021 Jun 14;17(7):4403–4419. doi: 10.1021/acs.jctc.0c01328

Table 3. Treatment of Bonded Terms Involving Dummy Atoms of Four Representative Examples.

	HEX2PRP-1	TOL2PYR-1	TOL2PYR-2	ACEPEOL-1
Deleted	D_C₅–H₃₂–C₃–H₃₁	D_C–N–C₁–C₂	D_C–N–C₅
	D_C₅–H₃₂–C₃–H₃₂	D_C–N–C₁–H₁	D_C–N–C₁–H₁
	D_H₄₁–H₃₂–C₃–H₃₁	D_C–N–C₅–H₅	D_C–N–C₅–H₅	D_H–O–C₂–C₁^c
	D_H₄₁–H₃₂–C₃–H₃₂	D_C–N–C₅–H₄	D_C–N–C₅–C₄	D_H₁₃–C₁–H₁₂^d
	D_H₄₂–H₃₂–C₃–H₃₁	D_H₁–D_C–N–C₅	D_H₁–D_C–N–C₅	D_H₁₃–C₁–C₂–C₃^d
	D_H₄₃–H₃₂–C₃–H₃₂	D_H₂–D_C–N–C₅	D_H₂–D_C–N–C₅	D_H₁₃–C₁–C₂–O^d
		D_H₃–D_C–N–C₅	D_H₃–D_C–N–C₅

Modified	None	D_C–N–C₁^a	D_C–N–C₁–C₂^b	D_H₁₃–C₁–H₁₁^d^,^a
		D_C–N–C₅^a		D_H₁₃–C₁–C₂^d^,^a

Equilibrium angle set to 90°, force constant increased to 100 kcal/mol/rad².

Periodicity set to 1, force constant raised to 100 kcal/mol, and equilibrium angle set to 0°.

Acetone endpoint.

2-propenol endpoint.