In the last few decades, computer simulations have become a fundamental tool in the field of soft matter science, allowing researchers to investigate the properties of a large variety of …
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work …
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing …
JD Halverson, T Brandes, O Lenz, A Arnold… - Computer Physics …, 2013 - Elsevier
The redesigned Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package …
Typical experimental setups for molecular systems must deal with a certain coupling to the external environment, that is, the system is open and exchanges mass, momentum, and …
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and theoretical …
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of …
Finite-size effects arise when a sample of particles is not sufficient to provide a statistically satisfactory description of the bulk environment of a physical system. As a consequence, a …
HV Guzman, N Tretyakov, H Kobayashi… - Computer Physics …, 2019 - Elsevier
Molecular simulation is a scientific tool used in many fields including material science and biology. This requires constant development and enhancement of algorithms within …