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Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
A force field is used to minimize the bond stretching energy of this ethane molecule.. Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields.
The term force field characterizes the collection of parameters for a given interatomic potential (energy function) and is often used within the computational chemistry community. [50] The force field parameters make the difference between good and poor models. Force fields are used for the simulation of metals, ceramics, molecules, chemistry ...
The OPLS (Optimized Potentials for Liquid Simulations) force field was developed by Prof. William L. Jorgensen at Purdue University and later at Yale University, and is being further developed commercially by Schrödinger, Inc.
The simplest choice, employed in many popular force fields, is the "pair potential", in which the total potential energy can be calculated from the sum of energy contributions between pairs of atoms. Therefore, these force fields are also called "additive force fields".
The bond, angle, dihedral, and nonbonded terms are similar to those found in other force fields such as AMBER. The CHARMM force field also includes an improper term accounting for out-of-plane bending (which applies to any set of four atoms that are not successively bonded), where is the force constant and is the out-of-plane angle.
In the context of chemistry and molecular modelling, the Interface force field (IFF) is a force field for classical molecular simulations of atoms, molecules, and assemblies up to the large nanometer scale, covering compounds from across the periodic table. [1]
Force field (chemistry), a set of parameter and equations for use in molecular mechanics simulations Force field (physics) , a vector field indicating the forces exerted by one object on another Force field (technology) , a barrier made up of energy, plasma or particles to protect a person, area or object from attacks or intrusions or as a ...