arXiv subjects

Jakub Krajniak

Publications and source records attributed to Jakub Krajniak.

3 recordsLinked to original sources

arXiv2026

ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models

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++ with a flexible Python interface, it is designed for high-performance computing (HPC) environments and supports massively parallel simulations through MPI. The package enables simulations of polymers, membranes, colloids and complex fluids with a wide range of interaction models and advanced algorithms.

cond-mat.soft↗

arXiv2018

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

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 scientific simulation packages. Here, we present computational tools for multiscale modeling developed and implemented within the ESPResSo++ package. These include the latest applications of the adaptive resolution scheme, the hydrodynamic interactions through a lattice Boltzmann solvent coupled to particle-based molecular dynamics, the implementation of the hierarchical strategy for equilibrating long-chained polymer melts and a heterogeneous spatial domain decomposition. The software design of ESPResSo++ has kept its highly modular C++ kernel with a Python user interface. Moreover, it was enhanced by automatic scripts parsing configurations from other established packages providing scientists with a rapid setup possibility for their simulations.

cond-mat.soft↗

arXiv2017

Monte Carlo Study of Patchy Nanostructures Self-Assembled from a Single Multiblock Chain

We present a lattice Monte Carlo simulation for a multiblock copolymer chain of length N=240 and microarchitecture $(10-10)_{12}$.The simulation was performed using the Monte Carlo method with the Metropolis algorithm. We measured average energy, heat capacity, the mean squared radius of gyration, and the histogram of cluster count distribution. Those quantities were investigated as a function of temperature and incompatibility between segments, quantified by parameter ω. We determined the temperature of the coil-globule transition and constructed the phase diagram exhibiting a variety of patchy nanostructures. The presented results yield a qualitative agreement with those of the off-lattice Monte Carlo method reported earlier, with a significant exception for small incompatibilities,ω, and low temperatures, where 3-cluster patchy nanostructures are observed in contrast to the 2-cluster structures observed for the off-lattice $(10-10)_{12}$ chain. We attribute this difference to a considerable stiffness of lattice chains in comparison to that of the off-lattice chains.

cond-mat.soft↗