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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
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Abstract of the article
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Gear formalism of the always stable predictor-corrector method for the molecular dynamics of polarizable molecules.

Kolafa, J., Journal of Chemical Physics, 122 [16] 164105 (2005)

The recently proposed always stable predictor-corrector method for molecular dynamics of polarizable molecules [J. Kolafa, J. Comput. Chem. 25, 335 (2004)] is rewritten in the Gear formalism. This equivalent form simplifies an implementation if the Newton equations of motion are integrated by the Gear method and also enables a variable integration step. Algorithms are presented for both the original and new versions and tested on a pair of polarizable ions exhibiting anharmonic vibrations.


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