I am interested in molecular dynamics (MD) simulation of non-spherical particles (ellipsoids). I am trying right now to use LAMMPS for this purpose as within LAMMPS there is already available scope to simulate soft ellipsoids using Gay-Berne (GB) potential. But I am interested in using a purely repulsive pair-potential for the MD simulation which is not available in LAMMPS. There are some references I have found by Allen et. al. where the repulsive part of GB potential (similar to WCA potential of LJ) was used to simulate liquid crystal consisting of non-spherical particles. Does any one know any other work which considered different soft repulsive pair-potential in case of non-spherical particle simulation. Any comment or suggestion would be much appreciated.
Have a look at these papers
D.J. Earl, J. Ilnytskyi, M.R. Wilson, mol. Phys. 99, 1719, 2001
R. Berardi, J.S. Lintuvuori, M.R. Wilson, C. ZAnnoni, JCP, 135, 134119, 2011
Thanks for the heads up. These articles were helpful in general. But I was looking forward to discuss some computational modeling strategist in regards to implementation of such an-isotropic interaction potential. Do you have any experience of working on lyotropic liquid crystals?
There are also simulations of lyotropic liquid crystals:
Richard G. Edwards, J.R. Henderson & Robin L. Pinning; Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume 86, Issue 4, 1995.
In the book of "Advances in the Computer Simulatons of Liquid Crystals" with editors Pasini, Paolo; Zannoni, Claudio (Eds.), there is an article about "Computer simulation of lyotropic liquid crystals as models of biological membranes" with author O.G. Mouritsen.
For this kind of simulations you should also have a look at the Generalized GB Potentials; There is a paper of Cleaver, C.M. Care, M. Allen, M. Neal,
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