A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride

V Ponnuchamy, CHEMICAL PHYSICS LETTERS, 754, 137707 (2020).

DOI: 10.1016/j.cplett.2020.137707

Four different charge methods such as RESP2, AM1-BCC, CM1 and CM5 were employed to investigate the properties of acetic anhydride in a bulk phase simulation with GAFF and OPLS force field potentials. These charges were obtained from quantum mechanical calculations by fitting electrostatic potential for RESP2, AM1-BCC and Hirshfeld population for CM5 charges. The calculated density and viscosity values from molecular dynamics simulation were in good agreement with experimental values; however, GAFF with RESP2/AM1-BCC models exhibited higher error (2.1-3.07%) than OPLS with CM1/CM5, which showed the error around 0.1-0.5%.

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