Molecular Dynamics: Ensembles

Gain a deeper understanding of Ensembles used in Molecular Dynamics (MD) simulations with this comprehensive guide. Learn about the various ensembles such as NVE, NVT, NPT and their application in MD simulations. Understand how they impact the thermodynamic properties of the biomolecular system, and how to implement them in your MD simulation using GROMACS.

Setting up a Molecular Dynamics simulation

Setting up a realistic simulation of a given molecular system involves different steps some of which depend on its complexity, and on the conditions we choose for our experiment. In this article, I try to explain to you which are the typical steps to perform in Molecular Dynamics (MD). However, always keep in mind that an MD simulation protocol is highly system-dependent, and each system needs to be analyzed differently.

Force Fields in Molecular Dynamics

A Force Field is a set of functional terms and parameters required to compute the potential energy equation of a molecular system. Different force fields are nowadays available. It is extremely important to know the limitations and capabilities of each one of them.

Molecular Dynamics: Bonded interactions

Bonded interactions are one of the two components building the Molecular Mechanics potential energy equation. Here you can find a detailed explanation of the various contributions to the bonding interactions and their importance in molecular modeling.

Molecular Mechanics (MM)

Molecular Mechanics is a fundamental tool in the field of molecular modeling. This technique neglects the quantum properties of a molecule and only relies on classical mechanics. As a result, complex molecular systems are approximated as simple "balls and springs" models. This allows faster calculations.