
Overview
The ensembles, moves, and force fields that power Towhee come from a wide variety of sources. This section discusses how to use the
towhee_citations output file as a starting place for acknowledging the contributions of others when writing up the results of your own research.
This manual lists the references that are suggested in the towhee_citation file for each ensemble or Monte Carlo algorithm along with commentary
on why those were chosen as the preferred references, and also sometimes includes a discussion about other papers that are relevant and also worth
considering.
The Towhee Code

Martin 2013 suggested reference

The history of the MCCCS Towhee project, along with a discussion of suggested simulation procedures for vaporliquid simulation, and a review of papers that
cited it prior to 2013.

http://towhee.sourceforge.net
Random Number Generators
RANLUX

Lüscher 1994 suggested reference

The original paper describing the algorithm used in RANLUX and also describes the luxury levels.

James 1994 suggested reference

The original paper implementing the RANLUX algorithm.
DX159727

Deng 2005 suggested reference

This paper describes many similar random number generators including the DX159727.
MRG32k3a

l'Ecuyer 1999 suggested reference

Describes a family of random number generators including MRG32k3a.
KISS99


G. Marsaglia posted this onto some internet newsgroups and there is no good journal reference.
Ensembles
Canonical Ensemble

Metropolis et al. 1953 suggested reference

This is the original Monte Carlo molecular simulation paper. While the system simulated was very primitive by modern standards (2dimensional hard
disks), they presented the general algorithm that is the basis for all subsequent Monte Carlo molecular simulations. Also the first use of the
translation move (the only move required to sample the Canonical ensemble for monatomic molecules).
Isobaricisothermal Ensemble

McDonald 1972 suggested reference

Presents the algorithm for the volume change move for continuous potentials in the pressence of a specified external pressure.
Grand Canonical Ensemble

Norman 1969 suggested reference

While this article was not known in the western literature until much later, it is the first paper describing the Grand Canonical ensemble
using the Monte Carlo method for continuous potentials.

Rowley et al. 1975 additional reference

Among the first publications in the western literature to present an algorithm and results for the Grand Canonical creation/removal
move for continuous potentials. However, their method of keeping ficticious atoms in the system and transitioning them between
real and imaginary is not the method used in Towhee for performing the insertion/deletion.
Gibbs Ensemble (NVT or NpT)

Panagiotopoulos 1987 suggested reference

The original Gibbs ensemble paper. Contains a derviation for the moves required for the NVTGibbs ensemble using arguments based upon
the fluctuation theorm of Landau and Lifshitz. Despite the atypical starting place for deriving ensemble acceptance rules the only
equation that does not agree with later work is the molecule transfer move (Eqn. 7).

Panagiotopoulos et al. 1988 suggested reference

This followup to the original contains the derivations and acceptance rules for the NVTGibbs ensemble, the NpTGibbs ensemble, and an
osmotic pressure Gibbs ensemble.

Smit et al. 1989 additional reference

Contains detailed discussion about how the NVTGibbs ensemble free energy is the same as the Canonical ensemble free energy. Also analysis
of why the Gibbs ensemble works better than many people originally expected it to, especially in its ability to predict the a critical point
that does not suffer much from finite size effects.
Moves
Isotropic Volume move (NpT)

McDonald 1972 suggested reference

In either the Isobaricisothermal or the Gibbs Isobaricisothermal ensembles this move has not changed since the original Isobaricisothermal paper.
Isotropic Volume move (NVT)

Panagiotopoulos 1987 suggested reference

The twobox volume exchange was first described in this paper using a maximum volume displacement. Towhee uses a maximum change based upon
the logarithm of the ratio of box volumes.
Anisotropic Volume move (NpT)

Yashonath and Rao 1985 suggested reference

Perturbation of a single element of the hmatrix to change the volume in an anisotropic manner was first decribed in this paper.
Rotationalbias molecule transfer

Cracknell et al. 1990 suggested reference

The original description of the rotationalbias insertion algorithm.
Configurationalbias molecule transfer

Mooij et al. 1992 suggested reference

The original description of the configurationalbias molecule transfer algorithm. Note that while
configurationalbias algorithms have advanced greatly since this paper, the general concept of the
algorithm in the context of molecule transfer is essentially the same

Frenkel et al. 1992 additional reference

The full paper version of the configurationalbias molecule transfer algorithm. Note that while
configurationalbias algorithms have advanced greatly since this paper, the general concept of the
algorithm in the context of molecule transfer is essentially the same
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