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@@ -48,11 +48,9 @@ MD simulations typically model one of the following thermodynamic ensembles:
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2. **Canonical ensemble (NVT)** — constant number of particles (N), volume (V), and temperature (T)
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3. **Isothermal–isobaric ensemble (NPT)** — constant number of particles (N), pressure (P), and temperature (T)
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Simulation of the NVE ensemble is relatively straightforward, provided that the MD algorithm conserves the total energy of the system.
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The NVT ensemble is often more practically relevant because, in real experimental systems, temperature is easier to control than total energy. To maintain constant temperature, a **thermostat** algorithm is required.
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In many applications, simulations are performed at constant temperature and ambient pressure. In addition to a thermostat, these simulations require a **barostat** algorithm to control the pressure.
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- NVE simulations are straightforward if total energy is conserved.
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- NVT simulations use a **thermostat** to maintain constant temperature.
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- NPT simulations use both a **thermostat** and a **barostat** to maintain constant temperature and pressure.
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## Temperature Control Algorithms

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