This paper reports the application of the adaptive resolution scheme (AdResS) for simulating aqueous salt solutions. The concurrent multiscale method AdResS allows for a dynamical change of molecular resolution by coupling atomistic and coarse-grained models of liquids. To this end, we have developed coarse-grained models of salt to be used with standard atomistic force fields and derive thermodynamic forces to ensure the thermodynamic equilibrium distribution of all molecular species across the simulation box.
COBISS.SI-ID: 5301530
The redesigned Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, opensource, parallelized, objectoriented simulation package designed to perform manyparticle simulations, principally molecular dynamics and Monte Carlo, of condensed soft matter systems. In addition to the standard simulation methods found in wellestablished 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 onthefly. 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.
COBISS.SI-ID: 5164058
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system. We also report about recent extensions of the method to the continuum and quantum regimes.
COBISS.SI-ID: 5084186