59 citations · 180 across the 9 of their papers we have counts for
9 papers
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
Implementation and Parallel Optimization of the Lees-Edwards Boundary Condition in ESPResSo++
Zhen-Hao Xu, James Vance, Nikita Tretyakov +2
The Lees-Edwards boundary condition (LEbc) was first developed by Lees and Edwards in 1970s. The current implementation of LEbc in the ESPResSo++ MD software package provides a new…
Code modernization strategies for short-range non-bonded molecular dynamics simulations
James Vance, Zhen-Hao Xu, Nikita Tretyakov +5
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. O…
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…
An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid
Nikita Tretyakov, Burkhard Dünweg
We consider the dissipative coupling between a stochastic Lattice Boltzmann (LB) fluid and a particle-based Molecular Dynamics (MD) system, as it was first introduced by Ahlrichs a…
The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory
Nikita Tretyakov, Periklis Papadopoulos, Doris Vollmer +3
Classical density functional theory is applied to investigate the validity of a phenomenological force-balance description of the stability of the Cassie state of liquids on substr…