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for ionic liquids simulations. It is capable of modeling the liquid, solid, or gas-
eous state. It can model atomic, polymeric, biological, metallic, granular, and
coarse-grained systems using a variety of force fields and boundary conditions,
thus making it more flexible (in our view) than NAMD. LAMMPS is distrib-
uted as an open-source code under the terms of the GNU general public
license. Current versions (last major release, or upgraded with all subsequent
bug fixes and new features, or older FORTRAN90/FORTRAN77 versions)
can be downloaded directly from the LAMMPS website (http://lammps.
sandia.gov/). The last major release is also available on SourceForge. The pri-
mary developers of LAMMPS are Steve Plimpton, Paul Crozier, and Aidan
Thompson at the Computer Science Research Institute, Sandia National
Laboratory, although many others have contributed to the code. LAMMPS
is written in C
and is relatively easy to add to or modify, at least compared
to NAMD. Becasue it is an open-source code, the authors encourage others to
add features to LAMMPS, and in fact there are dozens of people around the
world who have added features to LAMMPS and are listed now as ''co-
authors'' of the code. LAMMPS has many nice features, including methods
for computing the viscosity with nonequilibrium MD and the ability to use
parallel tempering and hybrid Monte Carlo.
DL_POLY is a parallel molecular dynamics simulation package devel-
oped at Daresbury Laboratory by William Smith, T. R. Forester, and Ilian
Todorov. Two versions of the code exist. DL_POLY2 uses replicated data par-
allelism and is best suited for systems containing up to 30,000 atoms and
machines with 100 processors or less. DL_POLY3 uses domain decomposition
(as does NAMD and LAMMPS) and so can handle larger systems of up to a
million atoms or more and 1000 processors. Academic institutions may obtain
a license to the code free of charge by visiting http://www.cse.scitech.ac.uk/
ccg/software/DL_POLY/. Commercial users must contact the authors regard-
ing use terms. DL_POLY is written in FORTRAN90 and can be modified by
its users. It is designed as a very general MD code, capable of simulating a
wide variety of molecule types and of using a range of different force field
functions. Right now it is probably the most widely used MD package for
ionic liquid simulations.
GROMACS (http://www.gromacs.org/) is another freely available MD
code designed primarily for biomolecules but capable of being used for ionic
liquid simulations. GROMACS was first developed in Herman Berendsen's
group, in the Department of Biophysical Chemistry at Groningen University.
Like LAMMPS, there are now several developers from all over the world adding
to this code. The developers have started a wiki (http://wiki.gromacs.org/index.
php/Main_Page) to help both old and new users with step-by-step instructions
for setting up and running a simulation. GROMACS is written primarily in C,
with some pieces written in FORTRAN and assembly language.
CHARMM, which stands for Chemistry at HARvard Molecular
Mechanics, is one of the oldest and most widely used MD codes. It originated
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