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

✍ Scribed by Alexander G. Donchev; Nikolay G. Galkin; Alexey A. Illarionov; Oleg V. Khoruzhii; Michael A. Olevanov; Vladimir D. Ozrin; Leonid B. Pereyaslavets; Vladimir I. Tarasov

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 101 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20884

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✦ Synopsis

Abstract

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

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## Abstract The aim of this work was to answer the question of whether the general amber force field (GAFF) is good enough to simulate fully hydrated POPC membrane bilayers. The test system contained 128 POPC and 2985 TIP3P water molecules. The equilibration was carried out in a nonarbitrary manner