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  2. Force field (chemistry) - Wikipedia

    en.wikipedia.org/wiki/Force_field_(chemistry)

    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.

  3. Molecular mechanics - Wikipedia

    en.wikipedia.org/wiki/Molecular_mechanics

    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.

  4. CHARMM - Wikipedia

    en.wikipedia.org/wiki/CHARMM

    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.

  5. Spartan (chemistry software) - Wikipedia

    en.wikipedia.org/wiki/Spartan_(chemistry_software)

    Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]

  6. Interatomic potential - Wikipedia

    en.wikipedia.org/wiki/Interatomic_potential

    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 ...

  7. Molecular dynamics - Wikipedia

    en.wikipedia.org/wiki/Molecular_dynamics

    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)} .

  8. Category:Force fields (chemistry) - Wikipedia

    en.wikipedia.org/wiki/Category:Force_fields...

    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)"

  9. Merck molecular force field - Wikipedia

    en.wikipedia.org/wiki/Merck_molecular_force_field

    Merck molecular force field (MMFF) is a family of chemistry force fields developed by Merck Research Laboratories. They are based on the MM3 force field. They are based on the MM3 force field. MMFF is not optimized for one use, such as simulating proteins or small molecules , but tries to perform well for a wide range of organic chemistry ...