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- Constraint_algorithm abstract "In computational chemistry, a constraint algorithm is a method for satisfying a Newtonian motion of a rigid which consists of mass points. By this algorithm, the distance between mass points is maintained constant. In general, the algorithm is constructed by following procedures; (i) choosing novel unconstrained coordinates (internal coordinates), (ii) introducing explicit constraint forces, (iii) minimizing constraint forces implicitly by the technique of Lagrange multipliers or projection methods.Constraint algorithms are often applied to molecular dynamics simulations. Although such simulations are sometimes performed using internal coordinates that automatically satisfy the bond-length, bond-angle and torsion-angle constraints, simulations may also be performed using explicit or implicit constraint forces for these three constraints. However, explicit constraint forces give a cause of the inefficient computation; more computational power is required to get a trajectory of a given length. Therefore, internal coordinates and implicit-force constraint solvers are generally preferred.Constraint algorithms achieve efficient computational time by neglecting motions of intramolecular atoms. If intramolecular behavior is important, e.g. hydrogen bonding and its behavior, constraint algorithms should not be used.".
- Constraint_algorithm wikiPageID "9357898".
- Constraint_algorithm wikiPageRevisionID "623094617".
- Constraint_algorithm hasPhotoCollection Constraint_algorithm.
- Constraint_algorithm subject Category:Computational_chemistry.
- Constraint_algorithm subject Category:Computational_physics.
- Constraint_algorithm subject Category:Molecular_dynamics.
- Constraint_algorithm subject Category:Molecular_physics.
- Constraint_algorithm subject Category:Numerical_differential_equations.
- Constraint_algorithm type Abstraction100002137.
- Constraint_algorithm type Communication100033020.
- Constraint_algorithm type DifferentialEquation106670521.
- Constraint_algorithm type Equation106669864.
- Constraint_algorithm type MathematicalStatement106732169.
- Constraint_algorithm type Message106598915.
- Constraint_algorithm type NumericalDifferentialEquations.
- Constraint_algorithm type Statement106722453.
- Constraint_algorithm comment "In computational chemistry, a constraint algorithm is a method for satisfying a Newtonian motion of a rigid which consists of mass points. By this algorithm, the distance between mass points is maintained constant.".
- Constraint_algorithm label "Constraint algorithm".
- Constraint_algorithm sameAs m.0285syg.
- Constraint_algorithm sameAs Q5164368.
- Constraint_algorithm sameAs Q5164368.
- Constraint_algorithm sameAs Constraint_algorithm.
- Constraint_algorithm wasDerivedFrom Constraint_algorithm?oldid=623094617.
- Constraint_algorithm isPrimaryTopicOf Constraint_algorithm.