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Regular version of the site

Article

Quantum nuclear effects in water using centroid molecular dynamics

Journal of Physics: Conference Series. 2018. Vol. 946. No. 012109. P. 1-7.

The quantum nuclear effects are studied in water using centroid molecular dynamics (CMD) method. The aim is the calibration of CMD implementation in LAMMPS. The calculated intramolecular energy, atoms gyration radii and radial distribution functions are shown in comparison with previous works. The work is assumed to be the step toward to solution of the discrepancy between the simulation results and the experimental data of liquid n-alkane properties in our previous works.