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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
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DTSTART:20131120T001500Z
DTEND:20131120T020000Z
LOCATION:Mile High Pre-Function
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: A practical solution to achieving scalability on millions of cores is to employ ensemble calculations in which multiple related jobs are executed concurrently. Molecular dynamics (MD) is a powerful technique that allows ensemble methods to be employed while providing detailed and accurate information on structural and dynamical properties of chemical systems. However, classical molecular dynamics simulations use empirical force fields that are obtained by parameterization. Thus, the accuracy of predicted properties depends on the system. To solve this problem we use ab initio quantum chemistry dynamics implemented in the software package, GAMESS. In order to make ab initio dynamics computationally tractable, supercomputers and linear scaling methods are necessary. Specifically, we use the Blue Gene/Q supercomputer, and the linear-scaling Fragment Molecular Orbital (FMO) method, together with ensemble methods, to expedite the calculations. In this poster, we describe how the ensemble strategy can be employed with FMO in GAMESS to do MD.
SUMMARY:Scalable Ensemble Ab Initio Calculations Using the Fragment Molecular Orbital Method in GAMESS
PRIORITY:3
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