Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 8, Pages 1242-1249Publisher
WILEY
DOI: 10.1002/jcc.20884
Keywords
polarizable ab initio force field; molecular properties; liquid simulations; crystal optimization; molecular dynamics
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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. (C) 2007 Wiley Periodicals, Inc.
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