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Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase
Author(s) -
Donchev Alexander G.,
Galkin Nikolay G.,
Illarionov Alexey A.,
Khoruzhii Oleg V.,
Olevanov Michael A.,
Ozrin Vladimir D.,
Pereyaslavets Leonid B.,
Tarasov Vladimir I.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20884
Subject(s) - transferability , polarizability , force field (fiction) , quantum chemical , range (aeronautics) , phase (matter) , set (abstract data type) , field (mathematics) , quantum , statistical physics , gas phase , computational chemistry , materials science , computer science , chemical physics , molecule , physics , thermodynamics , chemistry , quantum mechanics , mathematics , machine learning , logit , pure mathematics , composite material , programming language
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 phase data, but due to high transferability it is expected to be successful in simulating large molecular complexes. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008