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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.
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
It is referred to simply as the potential in physics, or the force field in chemistry. The first equation comes from Newton's laws of motion ; the force F {\displaystyle F} acting on each particle in the system can be calculated as the negative gradient of U ( X ) {\displaystyle U(X)} .
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]
This gives a real gas a tendency to occupy a larger volume than an ideal gas at the same temperature and pressure. The attractive force draws molecules closer together and gives a real gas a tendency to occupy a smaller volume than an ideal gas. Which interaction is more important depends on temperature and pressure (see compressibility factor).