RE^2 Potential
In molecular simulations, short-range attractive and repulsive interactions are typically represented using Lennard-Jones potentials. For large molecules, the exact evaluation of the interaction potential of this type involves a computationally expensive double summation over the respective interacting atoms. We have recently used results from colloid science to derive an approximate interaction potential based on the...
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...
EMD code
EMD (acronym for Ellipsoidal Molecular Dynamics ) is a free open-source software written in C++ (tested under LINUX OS) under the GPL license for molecular dynamics simulation of coarse-grained ellipsoids. This software is currently capable of simulating multiple ellipsoid particles, their interaction with surfaces and spheres through EES force field. The MD algorithm is based...