Projects

GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded ... [More] interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. [Less]

ESPResSo Soft Matter Simulation Software

claimed by Max Planck Institute for Polymer Research

ESPResSo is a highly versatile software package for scientific simulations and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.

ESPResSo++

claimed by Max Planck Institute for Polymer Research

ESPResSo++ is a highy versatile, parallelized, scientific simulation software for coarse-grained simulations of atomic and molecular systems. ESPResSo++ is the descendant of the ESPResSo simulation software. It is implemented in C++ and controlled via Python.

LAMMPS

LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions and can be easily modified and extend

simpatico

Simpatico is a very flexible package for Monte Carlo (MC), molecular dynamics (MD) and hybrid MD/MC simulations of classical mechanical models of polymeric and molecular liquids. It has thus far been used for simulating coarse-grained bead-spring models of polymer liquids. It provides ... [More] single-processor programs for MC and MD simulations and a program for parallel (spatial decomposition) MD simulations. [Less]

molecularmc

C++ classes for molecular simulation

tramonto

Tramonto is a molecular theory code that has been used in nanofluids applications in materials and biology. A variety of Fluids-Density Functional Theory methods are available in Tramonto. The integral equations of finite range that are prevalent in Fluids-DFT methods are solved using the parallel ... [More] iterative solvers in the trilinos solver libraries. These methods are optimized for distributed memory parallel platforms, and scale well on architectures ranging from multicore desktop computers to massively parallel super computers. [Less]