Quantum nuclear effects in water using centroid molecular dynamics

ND Kondratyuk and GE Norman and VV Stegailov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012109 (2018).

DOI: 10.1088/1742-6596/946/1/012109

The quantum nuclear effects are studied in water using the method of centroid molecular dynamics (CMD). 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.

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