Repository files navigation

This is the Molecular Dynamics software ESPResSo ("ExtensibleSimulation Package for the Research on Soft Matter Systems").

ESPResSo is a highly versatile software package for performing andanalyzing scientific Molecular Dynamics many-particle simulations of"coarse-grained" bead-spring models as they are used in soft-matterresearch in physics, chemistry and molecular biology. It can be usedto simulate systems as for example polymers, liquid crystals,colloids, ferrofluids and biological systems such as DNA and lipidmembranes.

In "coarse-grained" models, a whole group of atoms or molecules aretreated as a single bead. Although many details are coarse-grainedaway in these models, they can often predict qualitative properties,such as for example the scaling behavior of a system, and can giveinsight into theoretical models. Due to the drastic reduction ofdegrees of freedom, coarse-graining allows to investigate systemswhich would be out of reach of the commonly used atom-basedsimulations, due to the large time- and length scales of the studiedprocesses.

ESPResSo is capable of doing classical Molecular dynamics simulationsof many types of systems in different statistical ensembles (NVE, NVT,NPT) and non-equilibrium situations, using standard potentials such asthe Lennard-Jones or Morse potential. It contains many advancedsimulation algorithms, which take into account hydrodynamic (latticeBoltzmann) and electrostatic interactions (P3M, ELC, MMMxD). Rigidbodies can be modelled by virtual site interactions, and it canintegrate rotationally non-invariant particles.

ESPResSo is free, open-source software (GPL). It is parallelized andcan be employed on desktop machines, convenience clusters as well ason supercomputers with hundreds of CPUs. The parallel code iscontrolled via the scripting language Tcl, which gives the softwareits great flexibility and allows for many unconventional simulationprotocols, as are often required when studying coarse-grained models.

ESPResSo is used in scientific working groups all over the world bothas a production platform as well as a research platform for developingnew algorithms and methods and designing new models for coarse-grainedsimulations. It is mainly developed at the Institute forComputational Physics of the University of Stuttgart, but hascontributors from all over the world.

You can find documentation on how to compile, use and develop ESPResSoon the homepage athttp://espressomd.org.

ESPResSo is intended to be used by people that have proper knowledgeof simulation techniques and know how to use them. We do not takeresponsibility if you use ESPResSo to create and publish bogusresults. You have been warned!

If you use ESPResSo and obtain scientific results that you publish, wewould ask you to acknowledge the usage of ESPResSo by referencing

  Hans-Jörg Limbach, Axel Arnold, Bernward A. Mann and Christian  Holm.   "ESPResSo - An Extensible Simulation Package for Research on  Soft Matter Systems".   Comput. Phys. Commun. 174(9) (704-727), 2006.

For a BibTeX record, please refer to the key "espresso" indoc/ug/citations.bib.

A number of algorithms in ESPResSo are fairly advanced and unique toESPResSo. The authors of these contributions kindly ask you to cite therelevant publications, as indicated in the ESPResSo User's Guide(seehttp://espressomd.org or doc/ug/ug.pdf). For your convenience, theBibTeX records are compiled in doc/ug/citations.bib.

The following files are licensed and copyrighted as indicated below:

doc/dg/figs/bond_angle.figdoc/dg/figs/datastorage.gifdoc/dg/figs/dihedral_angle.figdoc/dg/figs/directions.figdoc/dg/figs/elc_errordist.gifdoc/dg/figs/ghost_cells.figdoc/dg/figs/ghost_communication.figdoc/dg/figs/linked_cells.figdoc/dg/figs/logo.pngdoc/dg/figs/move_to_p_buf.figdoc/dg/figs/particles.figdoc/ug/figures/diamond.pngdoc/ug/figures/dihedral-angle.figdoc/ug/figures/dihedral-angle.pdfdoc/ug/figures/fullerene.pngdoc/ug/figures/hbond.figdoc/ug/figures/hbond.pdfdoc/ug/figures/logo.pngdoc/ug/figures/maggs-charge-assignment.pdfdoc/ug/figures/maggs-initial-scheme.pdfdoc/ug/figures/maggs-rotation.pdfdoc/ug/figures/nacl-rdf.pdfdoc/ug/figures/salt.pngdoc/tutorials/tut2/figures/data/neutral-rho.datadoc/tutorials/tut2/figures/data/nonneutral-rho.datadoc/tutorials/tut2/figures/data/rdf_from_melt_00.datadoc/tutorials/tut2/figures/data/rdf_from_melt_10.datadoc/tutorials/tut2/figures/data/rdf_from_melt_11.datadoc/tutorials/tut2/figures/data/rdf_lj_00.datadoc/tutorials/tut2/figures/nacl-rdf.pdfdoc/tutorials/tut2/figures/nacl.plotdoc/tutorials/tut2/figures/neutral-rho.pdfdoc/tutorials/tut2/figures/nonneutral-rho.pdfdoc/tutorials/tut2/figures/salt.pngpackages/mbtools/doc/colloid_model.jpgpackages/mbtools/doc/cylinder_membrane.jpgpackages/mbtools/doc/flat_membrane.jpgpackages/mbtools/doc/protein_model.jpgpackages/mbtools/doc/sphere_membrane.jpgpackages/mbtools/doc/torus_membrane.jpgpackages/mbtools/doc/wrapped_colloid_densitymap.jpgpackages/mbtools/examples/forcetables/9_095_11.tabpackages/mbtools/examples/forcetables/n9_c140_22.tabpackages/mbtools/examples/forcetables/n9_c160_22.tabpackages/mbtools/examples/forcetables/sr_e10_c25.tabsamples/adress/bond_tetra.tabsamples/adress/cg_ic_tetra.tabsamples/adress/cg_tetra.tabsamples/adress/thermo_force.tabsamples/maggs_correct_rdf.datsamples/object-in-fluid/object-in-fluidUG/figures/arealocal.epssamples/object-in-fluid/object-in-fluidUG/figures/bending.epssamples/object-in-fluid/object-in-fluidUG/figures/bloodCell.epssamples/object-in-fluid/object-in-fluidUG/figures/stretching.epssamples/object-in-fluid/object-in-fluidUG/figures/volume.epstestsuite/analysis_system.data.00.gztestsuite/analysis_system.data.01.gztestsuite/analysis_system.data.02.gztestsuite/analysis_system.data.03.gztestsuite/analysis_system.data.04.gztestsuite/analysis_system.data.05.gztestsuite/analysis_system.data.06.gztestsuite/analysis_system.data.07.gztestsuite/analysis_system.data.08.gztestsuite/analysis_system.data.09.gztestsuite/analysis_system.data.10.gztestsuite/analysis_system.data.chktestsuite/angle_cosine.datatestsuite/angle_cossquare.datatestsuite/angle_harmonic.datatestsuite/comfixed_system.datatestsuite/comforce_system.datatestsuite/constraints_system.datatestsuite/dh_system.datatestsuite/el2d_system.datatestsuite/el2d_system_die.datatestsuite/gb_system.datatestsuite/lb_system.datatestsuite/lj-cos_system.datatestsuite/lj_system.datatestsuite/maggs_correct_rdf.datatestsuite/mass_system.datatestsuite/mdlc_expected_energy.datatestsuite/mdlc_expected_force_torque.datatestsuite/mdlc_system.datatestsuite/mmm1d_system.datatestsuite/npt_lj_system.datatestsuite/object_in_fluid_system-final.datatestsuite/object_in_fluid_system-init.datatestsuite/object_in_fluid_system-nodes.datatestsuite/object_in_fluid_system-triangles.datatestsuite/p3m_magnetostatics2_expected.datatestsuite/p3m_magnetostatics2_system.datatestsuite/p3m_magnetostatics.datatestsuite/p3m_system.datatestsuite/p3m_wall_system.datatestsuite/pe_micelle.datatestsuite/tabulated_system.datatestsuite/thermostat.datatestsuite/thermostat_rot.datatestsuite/uwerr.data

"Copyright (C) 2010,2011,2012,2013,2014 The ESPResSo projectCopyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010Max-Planck-Institute for Polymer Research, Theory Group

This file is part of ESPResSo.

ESPResSo is free software: you can redistribute it and/or modify itunder the terms of the GNU General Public License as published by theFree Software Foundation, either version 3 of the License, or (at youroption) any later version.

ESPResSo is distributed in the hope that it will be useful, butWITHOUT ANY WARRANTY; without even the implied warranty ofMERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNUGeneral Public License for more details.

You should have received a copy of the GNU General Public Licensealong with this program. If not, seehttp://www.gnu.org/licenses/."

This file is licensed as follows:

Copyright (C) 2010,2011,2012,2013,2014 The ESPResSo project

Copying and distribution of this file, with or without modification,are permitted in any medium without royalty provided the copyrightnotice and this notice are preserved. This file is offered as-is,without any warranty.