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Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories. [1] LAMMPS makes use of Message Passing Interface (MPI) for parallel communication and is free and open-source software , distributed under the terms of the GNU General Public License .
In inhomogeneous systems the pressure depends on the position and orientation of the surface on which the pressure acts. Therefore, in inhomogeneous systems a definition of a local pressure is needed. [5] As a general example for a system with inhomogeneous pressure you can think of the pressure in the atmosphere of the earth which varies with ...
Schematic view of an SPH convolution Flow around cylinder with free surface modelled with SPH. See [1] for similar simulations.. Smoothed-particle hydrodynamics (SPH) is a computational method used for simulating the mechanics of continuum media, such as solid mechanics and fluid flows.
The pressure value that is attempted to compute, is such that when plugged into momentum equations a divergence-free velocity field results. The mass imbalance is often also used for control of the outer loop. The name of this class of methods stems from the fact that the correction of the velocity field is computed through the pressure-field.
PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and ...
Verlet integration (French pronunciation:) is a numerical method used to integrate Newton's equations of motion. [1] It is frequently used to calculate trajectories of particles in molecular dynamics simulations and computer graphics.
The work of Adams, et al. (1979) showed that the reaction field produces results with thermodynamic quantities (volume, pressure and temperature) which are in good agreement with other methods, although pressure was slightly higher with the reaction field method compared to the Ewald-Kornfeld method (1.69 vs 1.52).
Phase diagram of hard sphere system (Solid line - stable branch, dashed line - metastable branch): Pressure as a function of the volume fraction (or packing fraction) The hard sphere system exhibits a fluid-solid phase transition between the volume fractions of freezing η f ≈ 0.494 {\displaystyle \eta _{\mathrm {f} }\approx 0.494} and ...