Abstract
The redesigned Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package designed to perform many-particle simulations, principally molecular dynamics and Monte Carlo, of condensed soft matter systems. In addition to the standard simulation methods found in well-established packages, ESPResSo++ provides the ability to perform Adaptive Resolution Scheme (AdResS) simulations which are multiscale simulations of molecular systems where the level of resolution of each molecule can change on-the-fly. With the main design objective being extensibility, the software features a highly modular C++ kernel that is coupled to a Python user interface. This makes it easy to add new algorithms, setup a simulation, perform online analysis, use complex workflows and steer a simulation. The extreme flexibility of the software allows for the study of a wide range of systems. The modular structure enables scientists to use ESPResSo++ as a research platform for their own methodological developments, which at the same time allows the software to grow and acquire the most modern methods. ESPResSo++ is targeted for a broad range of architectures and is licensed under the GNU General Public License.
| Original language | English |
|---|---|
| Pages (from-to) | 1129-1149 |
| Number of pages | 21 |
| Journal | Computer Physics Communications |
| Volume | 184 |
| Issue number | 4 |
| DOIs | |
| State | Published - Apr 2013 |
| Externally published | Yes |
Funding
This work was funded by a research grant awarded to the Fraunhofer Institute SCAI and the MPI for Polymer Research. Victor Rühle is acknowledged for development efforts involving the ParticleGroup class. Konstantin Koschke implemented the stochastic velocity rescaling thermostat. Christoph Junghans is responsible for the cmake build system. We thank Anton Schüller for participation in the early stages of development, and Luigi Delle Site, Matej Praprotnik, Christoph Junghans, Simon Poblete and Sebastian Fritisch for discussions regarding AdResS. Tristan Bereau contributed Python code during first phase of the project. This work benefited from detailed discussions about MD simulation and its implementation with Berk Hess. One of us (S.B.) acknowledges the hospitality of the Max Planck Institute for Polymer Research where AdResS was implemented. Research carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences , under Contract No. DE-AC02-98CH10886 .
| Funders | Funder number |
|---|---|
| Center for Functional Nanomaterials | |
| Fraunhofer Institute SCAI | |
| U.S. Department of Energy | |
| Basic Energy Sciences | DE-AC02-98CH10886 |
| Brookhaven National Laboratory |
Keywords
- Adaptive resolution schemes
- Extensible
- Molecular dynamics
- Monte Carlo
- Simulation
- Soft matter