ESPResSo

Extensible Simulation Package for Research on Soft Matter (ESPResSo) is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of coarse-grained atomistic or bead-spring models as they are used in soft matter research in physics, chemistry and molecular biology. It can be used to simulate systems such as polymers, liquid crystals, colloids, polyelectrolytes, ferrofluids and biological systems, for example DNA and lipid membranes. It also has a DPD and lattice Boltzmann solver for hydrodynamic interactions, and allows several particle couplings to the LB fluid.

Usage

Required modules

1. CPU version
   1. intel/2021.3.0
   2. mvapich2/2.3.4 OR mpich/3.3.2
2. GPU version
   1. intel/2021.3.0
   2. cuda/11.6.0
   3. mvapich2/2.3.4 OR mpich/3.3.2

Links

For more information visit https://espressomd.org/wordpress/