Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase

@article{Donchev2008AssessmentOP,
  title={Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase},
  author={Alexander G. Donchev and Nikolay G. Galkin and Alexey A. Illarionov and Oleg V. Khoruzhii and Michael A. Olevanov and Vladimir D. Ozrin and Leonid B. Pereyaslavets and Vladimir I. Tarasov},
  journal={Journal of computational chemistry},
  year={2008},
  volume={29 8},
  pages={1242-9}
}
The recently introduced force field (FF) QMPFF3 is thoroughly validated in gas, liquid, and solid phases. For the first time, it is demonstrated that a physically well-grounded general purpose FF fitted exclusively to a comprehensive set of high level vacuum quantum mechanical data applied as it is to simulation of condensed phase provides high transferability for a wide range of chemical compounds. QMPFF3 demonstrates accuracy comparable with that of the FFs explicitly fitted to condensed… CONTINUE READING
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