Quantum hessian fitting for quick determination of force constant parameters in molecular mechanics
We present three new methods called Full, Partial, and Internal Hessian Fitting (FHF, PHF, and IHF) for deriving force constant parameters that are used in molecular mechanics (MM) force fields to describe the bond-stretching, angle-bending, dihedral-torsion, and improper-torsion terms. The MM-calcu...
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| 格式: | Theses and Dissertations |
| 語言: | English |
| 出版: |
2017
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| 在線閱讀: | http://hdl.handle.net/10356/70252 |
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| 機構: | Nanyang Technological University |
| 語言: | English |