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On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non‐full‐matrix Newton‐Raphson minimization
Author(s) -
Dillen Jan L.M.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080805
Subject(s) - lagrange multiplier , minification , newton's method , convergence (economics) , mathematics , matrix (chemical analysis) , constraint algorithm , computer science , mathematical optimization , physics , materials science , nonlinear system , quantum mechanics , economics , composite material , economic growth
It is shown how the Lagrange Multiplier method for constrained minimization can be implemented in a molecular mechanics program using the common approximations to the full‐matrix Newton‐Raphson minimization. The method reduces the number of cycles to achieve convergence, and also stabilizes the refinement process. Increases in computer memory requirements are small. As an application, the conformational surface of cycloheptane is calculated.