Temperature and its control in molecular dynamics simulations

The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently Hamiltonian equations of motion for a system. While pedagogically very important as total energy is preserved in these simulations, they lack any relationship with real-life experiments, most tests are performed constant temperature environment that allows exchanges. So, within framework dynamics, evolution need to be modified enable exchange between system and surroundings. prime motive behind allowing control Depending being controlled modifications made motion, different equations, thermostat algorithms, can obtained. This work reviews recent developments controlling through deterministic algorithms. We highlight physical basis their advantages, disadvantages, along situations where applicable. review ends brief discussion open-ended questions related thermostatted dynamics.