Large-scale first-principles molecular dynamics simulations: application to the microsolvation of biologically-relevant ions in aqueous clusters
نویسندگان
چکیده
منابع مشابه
Large-Scale Molecular Dynamics Simulations on Parallel Clusters
We have developed a parallel program for molecular dynamics (MD) simulation on clusters of personal computers (PCs). The program implements the Split Integration Symplectic Method (SISM) for MD integration that analytically treats high-frequency motions in molecules, allowing the simulation time step to be longer than in standard methods. The program is designed to run on parallel clusters of p...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2012
ISSN: 1742-6596
DOI: 10.1088/1742-6596/341/1/012010