Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface.
Esther R Rousay, Hongchen Fu, Jamie M Robinson, Jeremy G Frey, Jonathan W Essex
School of Chemistry, University of Southampton,
Highfield, Southampton, SO17 1BJ, UK
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Periodic boundary conditions

Short Description
A single simulation cell is translated in all directions to give a three dimensional periodic array of cells.

Long Description

A single simulation cell is translated in all directions to give a three dimensional periodic array of cells. If a particle moves out of a simulation cell, then that same particle from one of the image cells moves into the cell. Thus, the number of particles in the cell may be kept constant.

These enable a simulation to be performed on a relatively small system such that particles experience forces as though they were in bulk, which greatly reduces computational expense.

Pseudonyms
Periodic boundary conditions,