M.DynaMix is a modular general purpose Molecular Dynamics code for simulations of arbitrary
mixtures of either rigid or flexible molecules. For its features and capabilities, M.DynaMix is
diffused in a large simulation community and it is worth to keep it efficient and updated.
With this goal in mind, a major revision of the package has been performed, leading to a version
where several enhancements have been added: two efficient grid-based algorithm for long range
interactions, SPME and ENUF, are now available; besides, a version of the code runnable on multi
graphics boards has been produced. With the new features, the program exhibits a remarkable
increase of computational efficiency and an improvement in global performance.
The new version of M.DynaMix has been applied for studying some selected high charged particle
system: DNA oligomers and ionic liquids. For oligomers, interactions between DNA and
counterions has been investigated, searching for sequence dependent features. For ionic liquids, we
focused on 1-decyl-3-methil-imidazolium chloride, to find a proper Force Field parameter set for its
description. In both cases, the problem of validation of MD simulations has been treated, testing a
new technique based upon the determination of quadrupolar decay parameters, for direct
comparison between simulation and experiments
