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- Max Planck SocietyDE168 papers
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12 papers · 1 filter
Sampling Rare Event Energy Landscapes via Birth-Death Augmented Dynamics
Benjamin Pampel, Simon Holbach, Lisa Hartung +1
A common problem that affects simulations of complex systems within the computational physics and chemistry communities is the so-called sampling problem or rare event problem wher…
Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution
Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron +1
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampli…
Semi-automatic construction of Lattice Boltzmann models
Dominic Spiller, Burkhard Duenweg
A crucial step in constructing a Lattice Boltzmann model is the definition of a suitable set of lattice velocities, and the correct assignment of the associated weights. For high-o…
Microscopic reweighting for non-equilibrium steady states dynamics
Marius Bause, Timon Wittenstein, Kurt Kremer +1
Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties…
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation…
Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes
Horacio V. Guzman, Christoph Junghans, Kurt Kremer +1
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale…