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Glossary

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{:auto_ids} barostat : Pressure control algorithms in molecular dynamics (MD) simulations are commonly referred to as barostats and are needed to study isobaric systems. Barostats work by altering the size of the simulation box. Therefore they can only be used in conjunction with periodic boundary conditions (PBC).

ergodicity : In statistical mechanics ergodicity describes the principle that studying a single particle averaged over a long time is equivalent to averaging over many particles which are studied for a short time. See also: "Ergodicity" on Wikipedia

periodic boundary conditions : Periodic boundary conditions (PBC) ... See also: * "Periodic boundary conditions" in Wikipedia * "Periodic boundary conditions" on gromacs.org

thermostat : Temperature control algorithms in molecular dynamics (MD) simulations are commonly referred to as thermostats and are needed to study isothermal systems. Thermostats work by altering the velocities of particles.

Bibliography

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{:auto_ids}

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