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Features

[es] can perform simulations of various physical systems in different ensembles. It is optimized for coarse-grained models and has the following characteristics:

  • [es] is alive! It is actively maintained and refined by members of the Institute for Computational Physics, Stuttgart and contributors from all around the globe.
  • [es] is controlled by python scripts, which gives it great flexibility.
  • [es] is extensible, which allows users to add new methods and algorithms.
  • [es] is open-source and free, released under the GNU GPL v3.
  • [es] is parallelized, i.e. it can run on many processors in parallel, some features can also run on a GPU.
  • [es] is portable, i.e. it runs on a wide variety of hardware platforms, like desktop workstations, convenience clusters as well as high performance supercomputers based on POSIX operating systems (e.g. Unix or Linux, macOS, WSL).

Methods and Algorithms

[es] contains  a number of advanced algorithms for coarse-grained simulations:

  • Statistical ensembles: NVE, NVT, NpT,  μVT.
  • Non-bonded potentials: Lennard-Jones, Buckingham, Morse, generic tabulated potentials, anisotropic Gay-Berne particles, etc.
  • Bonded potentials: harmonic spring, FENE, generic tabulated bonded potentials, etc.
  • Fast methods for electro- and magnetostatics: e.g. P3M, dipolar P3M, ELC, DLC, ICC, MMM1D, LB-EK, ScaFaCoS library.
  • Constraints: all or some of the  coordinates of particles can be fixed, various spatial constraints (walls, spheres, pores, …) can interact with the particles.
  • Rigid bodies: arbitrary extended objects can be constructed from several particles.
  • Field coupling: various particle coupling methods to external scalar and vector fields.
  • Dynamic binding: when particles collide, new bonds can be generated between them to study agglomeration. These bonds can be automatically removed when stretched beyond a cutoff distance.
  • Hydrodynamics: lattice-Boltzmann fluid (optionally on a GPU), DPD (Dissipative Particle Dynamics).
  • Analysis: numerous physical observables can be measured during the simulation and stored in memory either as a time series or as a statistic (auto-correlation function, mean and variance accumulators, etc.)
  • Real-time visualization: with the built-in OpenGL visualizer. File format support for trajectory visualization with external tools (e.g. VMD or paraview).
  • Advanced simulation methods for swimmers, immersed boundaries, electrokinetics, particle polarizability, reaction methods.

What ESPResSo is not

  • [es] is not Quantum Espresso, which is an integrated suite of computer codes for electronic-structure calculations and materials modeling on the nanoscale.
  • [es] is not a simulation program for all-atom simulations as they are used e.g. for protein simulations! There are many other programs which are more suitable for this kind of simulation, for example GROMACS, NAMD or GROMOS.
  • [es] is not ESPResSo++. [es] and ESPResSo++ have common roots and share parts of the developer/user community. However their development is independent and they are different software packages with somewhat different target communities. Please look at the respective website for spotting the differences.