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A METHOD FOR THE CHEMICAL COMPOSITION ANALYSIS IN MD SIMULATIONS WITH ReaxFF INTERACTION POTENTIAL

O. V. Sergeyev, A. V. Yanilkin
VANT. Ser.: Mat. Mod. Fiz. Proc 2014. Вып.3. С. 71-77.

The description of algorithm is given and the specific features of implementing the program for molecules on the base of the molecular dynamics simulation results are described. The simulation results dependence on the threshold value of bond order is discussed.en.

Keywords: molecular dynamics, ReaxFF, chemical composition.







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