Force field (chemistry)

In computer physics and related disciplines, a force field (English: forcefield ) is a parametrization of the potential energy. When referring to a particular force field, reference is made to both the functional form of the force field, as well as to a specific ( fixed ) parameter set.

Frequently force fields contain terms for contributions to the potential energy, which are mediated by chemical bonds as well as terms for interactions that are not mediated by chemical bonds:

The paper often contains a Lennard -Jones potential term and a Coulomb potential term. The paper often contains terms which describe the torsion of bonds, bond angles and Bindunslängen.

The term describing the atomic types Bindunslänge between the type A and B, for example, can take the form, wherein the spring constant and the equilibrium spacing parameters. For example, since carbon atoms depending on whether a single or double bond is present have different equilibrium distances and spring constants, is used to characterize the parameters applicable not only element symbols but atomic types. In the ( sole ) choice of the above functional form for describing the length of the bond breaking of bonds would not be possible. However, there are reactive force fields ( such as ReaxFF ) which can describe the breaking of bonds.

The choice of parameters of a force field is made so that it can reproduce certain aspects as precisely as possible in computer simulations.

Widespread power fields

Widespread force fields are:

  • Computational Physics
  • Computational Chemistry