System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields
Xiaojuan Hu,
Kazi S. Amin,
Markus Schneider
et al.
Abstract:The accuracy of classical force fields (FFs) has been
shown to
be limited for the simulation of cation–protein systems despite
their importance in understanding the processes of life. Improvements
can result from optimizing the parameters of classical FFs or by extending
the FF formulation by terms describing charge transfer (CT) and polarization
(POL) effects. In this work, we introduce our implementation of the
CTPOL model in OpenMM, which extends the classical additive FF formula
by adding CT and POL. Furth… Show more
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