Python implementatn of the anisotropic Gay-Berne potential - GHub - oiao/gbpot: Python implementatn of the anisotropic Gay-Berne potential
Contents:
- GAY-BERNE MOL
- PAIR_STYLE GAYBERNE MAND
- PARAMETRIZATN OF THE GAY-BERNE POTENTIAL FOR NJUGATED OLIGOMER WH A HIGH ASPECT RAT
- A GAY–BERNE POTENTIAL FOR DISSIAR BIAXIAL PARTICL
- TLE:MODIFITN OF THE GAY-BERNE POTENTIAL FOR IMPROVED ACCURACY AND SPEED
- SIMULATN OF MA CHA LIQUID CRYSTALLE POLYMERS G A GAY-BERNE/LENNARD-JON HYBRID MOL
- A GAY–BERNE POTENTIAL FOR DISSIAR BIAXIAL PARTICL
- GAY-BERNE POTENTIAL¶
- A BIDIMENSNAL GAY-BERNE CALAMIC FLUID: STCTURE AND PHASE BEHAVR BULK AND STRONGLY CONFED SYSTEMS
- A GENERALIZED GAY-BERNE TERMOLECULAR POTENTIAL FOR BIAXIAL PARTICL
- POTENTIAL GAY-BERNE
GAY-BERNE MOL
The Gay-Berne (GB) potential has been a popular semiempiril mol for scribg the short-range termolecular forc for a wi variety of aspheril molecul, cludg liquid crystals and anisotropic lloids, wh generally small molecular dimensns and low aspect rats (<5). This study … * gay berne potential *
The Gay-Berne mol [1] is ed extensively simulatns of liquid crystalle systems. The Gay-Berne mol.
PAIR_STYLE GAYBERNE MAND
Semantic Scholar extracted view of "A Gay–Berne potential for dissiar biaxial particl" by R. Berardi et al. * gay berne potential *
A modifitn of the Gay-Berne potential has recently been proposed that is said to rult a 10-20% improvement putatnal speed, as well as accuracy [2]. Ma article: Phase diagram of the Gay-Berne mol.
PARAMETRIZATN OF THE GAY-BERNE POTENTIAL FOR NJUGATED OLIGOMER WH A HIGH ASPECT RAT
A bidimensnal (2D) thermotropic liquid crystal (LC) is vtigated wh Molecular Dynamics (MD) simulatns. The Gay-Berne mogen wh parameterizatn GB(3, 5, 2, 1) is ed to mol a lamic system. Spatial orientatn of the LC sampl is probed wh the nematic orr parameter: a sharp isotropic-smectic (I-Sm) transn is observed at lower prsur. At higher prsur, the I-Sm transn volv an termediate nematic phase. Topology of the orthobaric phase diagram for the 2D se differs om the 3D se two important rpects: 1) the nematic regn appears at lower temperatur and slightly lower nsi, and 2) the cril pot occurs at lower temperature and slightly higher nsy. The 2D lamic mol is ed to probe the stctural behavr of LC sampl unr strong nfement when eher planar or homeotropic anchorg prevails. Sampl subjected to circular, square, and triangular boundari are gradually oled to study how orientatnal orr emerg. Dependg on anchorg mo and nfg geometry, characteristic topologil fects emerge. Textur the systems are siar to those observed experiments and simulatns of lyotropic LCs. * gay berne potential *
Soft-re Gay-Berne mol.
Gay and B. Persson "Note: Modifitn of the Gay-Berne potential for improved accuracy and speed", Journal of Chemil Physics 136 226101 (2012).
Zannoni "A generalized Gay-Berne termolecular potential for biaxial particl", Chemil Physics Letters 236 pp. Neal "Extensn and generalizatn of the Gay-Berne potential" Physil Review E 54 pp. Roberto Berardi, Carlo Fava, Cld Zannoni "A Gay–Berne potential for dissiar biaxial particl", Chemil Physics Letters 297 pp.
A GAY–BERNE POTENTIAL FOR DISSIAR BIAXIAL PARTICL
The Gay–Berne (GB) potential has been a popular semiempiril mol for scribg the short-range termolecular forc for a wi variety of aspheril molecu * gay berne potential *
Rull and José Manuel Romero-Enrique "Computer simulatn study of the nematic-vapour terface the Gay-Berne mol", Molecular Physics 115 pp. Accelerator Variants: gayberne/gpu, gayberne/tel, gayberne/omp. pair_style gayberne gamma upsilon mu cutoff.
TLE:MODIFITN OF THE GAY-BERNE POTENTIAL FOR IMPROVED ACCURACY AND SPEED
pair_style gayberne 1. The gayberne styl pute a Gay-Berne anisotropic LJ teractn. teractn (see tails below for when Gay-Berne treats a particle as.
More tails of the Gay-Berne formulatn are given the referenc. It is typil wh the Gay-Berne potential to fe \(\sigma\) as.
SIMULATN OF MA CHA LIQUID CRYSTALLE POLYMERS G A GAY-BERNE/LENNARD-JON HYBRID MOL
settg ma for Gay-Berne for a particular type I (bee I-I. Gay-Berne potential.
A GAY–BERNE POTENTIAL FOR DISSIAR BIAXIAL PARTICL
the full Gay-Berne formula. specify a pot particle, then the Gay-Berne potential will treat.
The gayberne style is part of the ASPHERE package.
GAY-BERNE POTENTIAL¶
The Gay-Berne potential do not bee isotropic as r creas.
Parametrizatn of the Gay-Berne potential for njugated oligomer wh a high aspect rat. The Gay-Berne (GB) potential has been a popular semiempiril mol for scribg the short-range termolecular forc for a wi variety of aspheril molecul, cludg liquid crystals and anisotropic lloids, wh generally small molecular dimensns and low aspect rats (<5).
A BIDIMENSNAL GAY-BERNE CALAMIC FLUID: STCTURE AND PHASE BEHAVR BULK AND STRONGLY CONFED SYSTEMS
Molecular dynamics simulatn study on the phase behavr of the Gay-Berne mol wh a termal dipole and a flexible tail. (98)01090-2Get rights and ntentAbstractWe prent a generalized biaxial Gay–Berne potential scribg the teractn between two arbrary, not necsarily intil, (AB) ellipsoidal particl. The mol do not rely on approximate batn l like that of Berthelot, but the pair energy is neverthels puted efficiently g molecular parameters, optimized for the homogeneo s (AA) and (BB), such as their rpective shape and teractn biaxiali.
A GENERALIZED GAY-BERNE TERMOLECULAR POTENTIAL FOR BIAXIAL PARTICL
Gay et al. (1995)Ced by (119)LAMMPS - a flexible simulatn tool for particle-based materials molg at the atomic, mo, and ntuum sl2022, Computer Physics CommunitnsWe also highlight four productn-sle simulatns which illtrate the abily of LAMMPS to n very large systems slably on large superputers: The GPU package was ed to n a arse-graed liquid-crystal mol (Gay-Berne potential [78]) on the full Tan mache (∼16000 nos) at Oak Ridge Natnal Laboratory to study th film stabily and pture dynamics wh up to 26M ellipsoidal particl [79]. Abstract: A modifitn of the Gay-Berne potential is proposed which is about 10% to.
POTENTIAL GAY-BERNE
si-by-si nfiguratns, the new potential is equivalent to the Gay-Berne.
Interactns are reprented by an hybrid Gay-Berne/Lennard Jon (GB/LJ) potential which is particulary adapted the simulatn of anisotropic systems. Once this ccial and mandatory validatn step is done [16], Griff’s molecul n be Gay-Berne force field was wily ed and veloped recent s to simulate the transn phase, and dynamil behavr of liquid crystals (LCs) [17], [18], [19], [20], [21].