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. 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. 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.
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 *
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.
Rull and José Manuel Romero-Enrique "Computer simulatn study of the nematic-vapour terface the Gay-Berne mol", Molecular Physics 115 pp.
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 *
Accelerator Variants: gayberne/gpu, gayberne/tel, gayberne/omp.
pair_style gayberne gamma upsilon mu cutoff.
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 *
pair_style gayberne 1.
TLE:MODIFITN OF THE GAY-BERNE POTENTIAL FOR IMPROVED ACCURACY AND SPEED
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.
settg ma for Gay-Berne for a particular type I (bee I-I. Gay-Berne potential.
SIMULATN OF MA CHA LIQUID CRYSTALLE POLYMERS G A GAY-BERNE/LENNARD-JON HYBRID MOL
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.
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.
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 molecul, cludg liquid crystals and anisotropic lloids, wh generally small molecular dimensns and low aspect rats (<5). 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. Gay et al.
GAY-BERNE POTENTIAL¶
(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. 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.
A BIDIMENSNAL GAY-BERNE CALAMIC FLUID: STCTURE AND PHASE BEHAVR BULK AND STRONGLY CONFED 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]. To simulate the LCP at the molecular level, a hybrid Gay-Berne/Lennard-Jon (GB/LJ) mol was veloped by Wilson et al.
Generalized gay-beme termolecular potential for biaxial particlChem. A gay berne potential for dissiar biaxial particlChem. Sarman et flow simulatns of smectic liquid crystals based on the gay-berne fluid and the soft sphere strg-fluidPhys.
A GENERALIZED GAY-BERNE TERMOLECULAR POTENTIAL FOR BIAXIAL PARTICL
Berardi et rlo vtigatns of a gay–berne liquid crystalJ. WilsonMolecular dynamics simulatns of flexible liquid crystal molecul g a gay-berne/lennard-jon molJ. EjtehadiMaterials ScienceThe Journal of chemil physics2006An efficient parametrizatn method is proposed for a recent variant of the Gay Berne potential for dissiar and biaxial particl and is monstrated that the potential of mean force is reprentable wh the same functnal form, extendg the applitn of this arse-graed scriptn to a broar range of rponse and swchg tim biaxial nematics.
POTENTIAL GAY-BERNE
Extensn and generalizatn of the Gay-Berne potential.
E, Statistil physics, plasmas…1996A generalized form for the range parameter erng the pair teractn between soft ellipsoidal particl, and an explic teractn potential for nonequivalent uniaxial particl is obtaed by importg the uniaXial range parameter rult to the standard Gay-Berne form.
Gay-Berne Potential: Defns, Forc, Torqu. Modifitns and extensns to the Gay-Berne (GB) potential have applied to nonintil uniaxial and biaxial molecul and molecular agments. [1] Dcrib a arse-graed method bg generalized anisotropic uniaxial Gay-Berne potential and multipole expansn orr to study polar and nonpolar molecular liquids, particularly disklike and rodlike molecul.