Abstract
We describe our computational library for atomistic simulations: CMSapi. CMSapi provides building blocks for either molecular dynamics, molecular mechanics and other kinds of atomistic simulation techniques. CMSapi features a set of routines which allow for building a MD program for short ranged interactions, running NVE, NVT and NPT ensembles. In CMSapi it is implemented an improved algorithm to apply Minimum Image Convention. We also introduced on-the-fly reordering of atomic labeling to improve locality on memory access. Computer performances of CMSapi are discussed.
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