EMD (Ellipsoidal Molecular Dynamics) is
A molecular dynamics package for ellipsoidal interactions.
Suitable for large scale simulation of liquid crystalline systems, colloids and certain bio systems.
A free open-source software written in C++ (tested under LINUX OS) under the GPL license.
- Intermolecular interaction potentials: RE-squared , Biaxial Gay-Berne
- Surface interaction potentials: EES (flat and curved)
- Support for heterogeneous interactions of dissimilar ellipsoids
- Symplectic integration of quaternion rigid-body coordinates in NVE, NVT and NPT ensembles
- Nose-Hoover Chains Thermostat and Barostat
- Implementing a fast hybrid Cell Decomposition & Verlet neighbor list using hash tables
- More than 25’000 lines of GPL’ d C++ code, extensible design and intuitive interface
- Fully automated simulation chains via scripting
- Automatic simulation output analyzer, supporting:
- Evaluation of radial distribution functions (combined, transverse and longitudinal)
- Evaluation of bond order correlation functions
- Evaluation of order tensor, bond order and tilt angle
- Evaluation of many thermodynamical quantities (heat capacity, free energy, etc)
You are free to re-distribute and modify the provided codes for non-commercial purposes by giving appropriate credits to the authors. The details of the terms of usage have been provided with the software packages. Please note that this code is still under development, is not fully documented yet and is subject to substantial changes. Should you have any questions, feel free to contact us.