Add to ORKGFor 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 for the free exchange of molecules between open regions of different resolution or representation. We generalize the adaptive resolution idea and suggest an interpretation in terms of an effective generalized grand canonical approach. The method is applied to liquid water at ambient conditions
We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained mo...
We investigate the role of the thermodynamic (TD) force as an essential and sufficient technical ing...
Computer simulations have become a fundamental tool in molecular soft matter research. For example, ...
For simulation studies of (macro) molecular liquids it would be of significant interest to be able t...
We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as th...
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resol...
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its...
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its...
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation...
n this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliab...
Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft matter. D...
This article deals with the molecular dynamics simulation of open systems that can exchange energy a...
We present a simulation scheme for path integral simulation of molecular liquids where a small open ...
We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like versi...
We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic w...
We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained mo...
We investigate the role of the thermodynamic (TD) force as an essential and sufficient technical ing...
Computer simulations have become a fundamental tool in molecular soft matter research. For example, ...
For simulation studies of (macro) molecular liquids it would be of significant interest to be able t...
We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as th...
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resol...
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its...
We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its...
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation...
n this work, we provide a detailed theoretical analysis, supported by numerical tests, of the reliab...
Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft matter. D...
This article deals with the molecular dynamics simulation of open systems that can exchange energy a...
We present a simulation scheme for path integral simulation of molecular liquids where a small open ...
We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like versi...
We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic w...
We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained mo...
We investigate the role of the thermodynamic (TD) force as an essential and sufficient technical ing...
Computer simulations have become a fundamental tool in molecular soft matter research. For example, ...