87 citations · 322 across the 12 of their papers we have counts for
12 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+…
Structure and dynamics of ionic liquids under shear flow
Abbas Gholami, Sebastian Kloth, Zhen-Hao Xu +4
We investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electros…
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…
Hierarchical modeling of polystyrene melts: From soft blobs to atomistic resolution
Guojie Zhang, Anthony Chazirakis, Vagelis A. Harmandaris +3
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically s…
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…