MD simulation

Molecular dynamics (MD)

Molecular dynamics (MD) is a computer simulation method for studying 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.

In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton’s equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanics force fields. The method was originally developed within the field of theoretical physics in the late 1950s but is applied today mostly in chemical physics, materials science and the modelling of biomolecules.

Lammps is one of the popular simulation packages that we will discuss about.

Reading more

If you think you are a beginner, I recommend LAMMPS tutorial as below :

1.https://lammps.sandia.gov/tutorials.html (direct way for programmers) 2.MIT course atomistic computer simulations (to learn basics) 3.A Practical Introduction to the Simulation of Molecular Systems by Martin J. Field (Best book to start)

for professional researcher : I recommend to use LAMMPS manual that you could find in installed directory.

for Developers : Do What you like under LAMMPS License as in GNU Public License.

Github Link.

Isn’t it cool?