Analytical first derivatives of the RE-squared interaction potential
We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay–Berne potential. Moreover, efficient routines have been provided for rigid body MD simulations, resulting in 1.6 times speedup compared to the two-po...
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| Veröffentlicht in: | Journal of computational physics 2006-12, Vol.219 (2), p.770-779 |
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| container_end_page | 779 |
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| container_issue | 2 |
| container_start_page | 770 |
| container_title | Journal of computational physics |
| container_volume | 219 |
| creator | Babadi, M. Ejtehadi, M.R. Everaers, R. |
| description | We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay–Berne potential. Moreover, efficient routines have been provided for rigid body MD simulations, resulting in 1.6 times speedup compared to the two-point finite difference approach. It has also been shown that the time cost of a MD simulation will be almost equal to a similar MC simulation, making use of the provided routines. |
| doi_str_mv | 10.1016/j.jcp.2006.04.014 |
| format | Article |
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| ispartof | Journal of computational physics, 2006-12, Vol.219 (2), p.770-779 |
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| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | Analytical derivatives Biaxial ellipsoidal potential Coarse-grained model Computation Computational techniques Computer simulation Derivatives Exact sciences and technology Lennard–Jones(6–12) potential Mathematical analysis Mathematical methods in physics Physics Rigid-body dynamics Rigid-body MD simulation Routines |
| title | Analytical first derivatives of the RE-squared interaction potential |
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