cp2k: atomistic simulations of condensed matter systems
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
Theory and simulations of ionic liquids in nanoconfinement
Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
[HTML][HTML] Scalable molecular dynamics on CPU and GPU architectures with NAMD
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 …
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
All-temperature zinc batteries with high-entropy aqueous electrolyte
Electrification of transportation and rising demand for grid energy storage continue to build
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …
momentum around batteries across the globe. However, the supply chain of Li-ion batteries …
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
P Eastman, J Swails, JD Chodera… - PLoS computational …, 2017 - journals.plos.org
OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It
allows users to easily add new features, including forces with novel functional forms, new …
allows users to easily add new features, including forces with novel functional forms, new …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Improved side‐chain torsion potentials for the Amber ff99SB protein force field
Recent advances in hardware and software have enabled increasingly long molecular
dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of …
dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of …
Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types
A significant modification to the additive all-atom CHARMM lipid force field (FF) is developed
and applied to phospholipid bilayers with both choline and ethanolamine containing head …
and applied to phospholipid bilayers with both choline and ethanolamine containing head …
[HTML][HTML] A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …
generating pathways and rate constants for rare events such as protein folding and protein …