Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Operando characterization plays an important role in revealing the structure–property
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …

We present an optimized implementation of the recently proposed symmetric gradient
domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce …

The inability to rapidly generate accurate and robust parameters for novel chemical matter
continues to severely limit the application of molecular dynamics simulations to many …

Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …

A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs)
and their mixtures with molecular compounds is developed. This polarizable model is …

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …

Presented is a polarizable force field based on a classical Drude oscillator framework,
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …