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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. Molecular ...
A force field refers to the functional form and parameter sets used to describe the potential energy of a system of particles (typically but not necessarily atoms). Pages in category "Force fields (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 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 ...
A major obstacle was the poor definition of atomic charges in molecular models, especially for inorganic compounds, due to reliance on quantum chemistry calculations and partitioning methods that may be suitable for field-based but not for point-based charge distributions necessary in force fields.
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 ...
Martini is a coarse-grained (CG) force field developed by Marrink and coworkers at the University of Groningen, initially developed in 2004 for molecular dynamics simulation of lipids, [1] later (2007) extended to various other molecules. The force field applies a mapping of four heavy atoms to one CG interaction site and is parametrized with ...