Gear formalism of the always stable predictor-corrector method for molecular dynamics of polarizable molecules.
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.
Kolafa
Jirí
J
Department of Physical Chemistry, Institute of Chemical Technology, 166 28 Prague 6, Czech Republic. jiri.kolafa@vscht.cz