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RISModification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: This work investigates the modification of the Nóse–Hoover thermostat, a well-known tool for controlling system temperature in nanoscale dynamical simulations. Nóse–Hoover response is characterized by a mean temperature ...
A Multiscale Formulation for Reducing Computation Time in Atomistic Simulations
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: Molecular dynamics simulations require significant computational resources to generate modest time evolutions. Large active forces lead to large accelerations, requiring subfemtosecond integration time steps to capture the ...
An Adaptive Multiscaling Approach for Reducing Computation Time in Simulations of Articulated Biopolymers
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: Microscale dynamic simulations can require significant computational resources to generate desired time evolutions. Microscale phenomena are often driven by even smaller scale dynamics, requiring multiscale system definitions ...
An Adaptive Multiscaling Approach for Reducing Computation Time in Simulations of Articulated Biopolymers
Publisher: American Society of Mechanical Engineers (ASME)
Abstract: Microscale dynamic simulations can require significant computational resources to generate desired time evolutions. Microscale phenomena are often driven by even smaller scale dynamics, requiring multiscale system definitions ...