Nano Modeling

What is the COMSOL Multiphysics?

COMSOL Multiphysics® is a general-purpose simulation software for modeling designs, devices, and processes in all fields of engineering, manufacturing, and scientific research. In addition to using multiphysics modeling for your own projects, you can also turn your models into simulation applications and digital twins for use by other design teams, manufacturing departments, test labs, customers, […]

What is the BIOVIA Materials Studio?

Modeling & Simulation for Next-Generation Materials BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials […]


GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded […]

Functional form

Functional form The following functional abstraction, termed an interatomic potential function or force field in chemistry, calculates the molecular system’s potential energy (E) in a given conformation as a sum of individual energy terms.

The design of a molecular dynamics simulation

The design of a molecular dynamics simulation should account for the available computational power. Simulation size (n = number of particles), timestep, and total time duration must be selected so that the calculation can finish within a reasonable time period. However, the simulations should be long enough to be relevant to the time scales of the […]

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