M.DynaMix is a modular general purpose Molecular Dynamics code for simulations of arbitraryudmixtures of either rigid or flexible molecules. For its features and capabilities, M.DynaMix isuddiffused in a large simulation community and it is worth to keep it efficient and updated.udWith this goal in mind, a major revision of the package has been performed, leading to a versionudwhere several enhancements have been added: two efficient grid-based algorithm for long rangeudinteractions, SPME and ENUF, are now available; besides, a version of the code runnable on multiudgraphics boards has been produced. With the new features, the program exhibits a remarkableudincrease of computational efficiency and an improvement in global performance.udThe new version of M.DynaMix has been applied for studying some selected high charged particleudsystem: DNA oligomers and ionic liquids. For oligomers, interactions between DNA andudcounterions has been investigated, searching for sequence dependent features. For ionic liquids, weudfocused on 1-decyl-3-methil-imidazolium chloride, to find a proper Force Field parameter set for itsuddescription. In both cases, the problem of validation of MD simulations has been treated, testing audnew technique based upon the determination of quadrupolar decay parameters, for directudcomparison between simulation and experiments.
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