What is NVE in molecular dynamics?

The constant-energy, constant-volume ensemble (NVE), also known as the microcanonical ensemble, is obtained by solving Newton’s equation without any temperature and pressure control. Energy is conserved when this ensemble is generated.

What is MD simulation length scale?

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.

What is ensemble in MD simulation?

I. Microcanonical (NVE) ensemble Molecular dynamics (MD) is the method of simulating kinetic and thermodynamic properties of molecular systems using Newton equations of motions. Usually numerical integration of equation of motions in MD is accomplished using Verlet algorithm.

What is NVT ensemble?

In statistical mechanics, a canonical ensemble is the statistical ensemble that represents the possible states of a mechanical system in thermal equilibrium with a heat bath at a fixed temperature. An ensemble with these three parameters is sometimes called the NVT ensemble.

What is the output of MD simulation?

Molecular dynamics basic algorithm. Notes: The simulation output, the trajectory, is an ordered list of 3N atom coordinates for each simulation time (or snapshot).

Why are MD simulations important?

A particularly important application of MD simulation is to determine how a biomolecular system will respond to some perturbation. In each of these cases, one should generally perform several simulations of both the perturbed and unperturbed systems in order to identify consistent differences in the results.

What is NPT ensemble?

This ensemble plays an important role in chemistry as chemical reactions are usually carried out under constant pressure condition. The NPT ensemble is also useful for measuring the equation of state of model systems whose virial expansion for pressure cannot be evaluated, or systems near first-order phase transitions.