This page is dedicated to the research concerning coarse-grained surface potentials. The current activity is directed towards promotion and further development of EES potential. The EES potential is the exact description of the surface interaction of ellipsoidal colloidal particles. Having an adjustable density function, the exact ellipsoid-substrate potential may be employed as a coarse-grained model for the surface interactions of rigid ellipsoidal molecules at nanoscale as well, with a negligible error as low as 3%. The EES potential possesses no nonphysical limits and is a reliable alternative to the expensive atomistic descriptions in molecular simulations.
This page is under construction at the moment. However, the automatic parameterization tool for arbitrary molecules is available in the Downloads section.
You can download the software tools for parametrization and implementation of the EES potential in this section. 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 these codes are still in the under development, are not fully documented yet and are subject to substantial changes. Should you have any questions, feel free to contact us.
- Automatic Parametrization Code (pre-release) (The MATLAB (and GNU/Octave) code for automatic parametrization the EES interactions of arbitrary molecules using MM3 atomic force-field. Please read the attached Readme file for instructions)