Pressure and Local Pressure Calculations in Molecular Dynamics Simulations
Rapid and accurate calculation of the pressure of the system are very important in molecular dynamics simulations.In this paper,molecular dynamics simulations are performed on a different-den-sity system of cubic simulation boxes with potential energy confinement and periodic boundary condi-tions.The simulation results show that there is a significant fluctuation in the pressure calculation,while the random force introduced by specific methods such as keeping the system temperature constant will significantly increase the fluctuation,but have little influence on the statistical average of pressure.The Virial of the many-body interaction in the system is divided equally according to the acting parti-cles,and the single-particle pressure is obtained on this basis,which can be used for the calculation of the pressure in the local region.
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