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A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange
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View: Figures


Image of FIG. 1.
FIG. 1.

Representative profiles for the soft-core GB potential with , , and , , and , , and steepness , and slope . The threshold value for the logistic function cutoff was . The energy curves are relative to three specific configurations: side-by-side (s), tee (t), and end-to-end (e). A plot for the standard GB side-by-side interaction energy is also provided for comparison.

Image of FIG. 2.
FIG. 2.

The orientational order parameter for the soft-core GB potential parameterisation described in the text with logistic function steepness , and soft-core slopes , −40, and −30. The state points are from MD simulations in the ensemble for an sample at dimensionless density . The reference points from the simulation of the standard GB(3,5,1,3) model (Ref. 7) are given by gray points.

Image of FIG. 3.
FIG. 3.

The instantaneous order parameter for the Hamiltonian replica exchange benchmark simulations. Bold line GB replica; dashed line GBS replica; dotted line standard GB simulation with (provided for comparison). Plate (a) both GB and GBS replicas are run with same time step ; plate (b) GBS replica with time step , and GB replica with ; and plate (c) enlargement of the first 6000 MD time steps from the system with and of plate (b).

Image of FIG. 4.
FIG. 4.

Top: Distribution of energies for 4 replicas (GB, S1 , S2 , (S3) ) for simulations at . Bottom: Acceptance probabilities at and for replica exchanges between GB, S1, S2, and S3 ensembles.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange