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- Inversive congruential generator
- Ionic liquids
- Irbäck hydrogen bond model
- Iron
- Ising model
- Isobutane.pdb
- Isoenthalpic–isobaric ensemble
- Isothermal-isobaric ensemble
- Isotropic-nematic phase transition
- Jacques Alexandre César Charles
- James Clerk Maxwell
- James Prescott Joule
- Jamming transition
- Janus particles
- Jarzynski equality
- Jean-Pierre Hansen
- Jmol
- Johann Josef Loschmidt
- Johannes Diderik van der Waals
- Johannis Jacobus van Laar
- John G. Kirkwood
- John Herapath
- Joseph Louis Gay-Lussac
- Josiah Willard Gibbs
- Joule-Thomson effect
- Julius Robert Mayer
- Jump walking
- KJ model of water
- KKY model of water
- Kagomé-lattice eight-vertex model
- Kauzmann's paradox
- Keating potential
- Keesom potential
- Kelvin equation
- Kenneth G. Wilson
- Kern and Frenkel patchy model
- Khokhlov and Semenov
- Kierlik and Rosinberg's weighted density approximation
- Kihara potential
- Kinetic Monte Carlo
- Kirkwood-Buff theory of solutions
- Kirkwood superposition approximation
- Kolafa-Labík-Malijevský equation of state
- Kolafa and Rottner equation of state
- Kosterlitz-Thouless transition
- Kratky-Porod model
- Kronecker delta
- Krypton
- Kumari-Dass equation of state
- Kurt Binder
- LAMMPS
- LAPACK
- LCFF force field
- LINCS
- LaTeX math markup
- Laguerre polynomials
- Landau-de Gennes theory
- Landau theory of phase transitions
- Langevin equations
- Langevin thermostat
- Laponite
- Lars Onsager
- Lars Onsager Prize
- Lattice Structures
- Lattice gas
- Lattice hard spheres
- Lattice simulations (Polymers)
- Law of corresponding states
- Le Chatelier's principle
- Lead
- Lebwohl-Lasher model
- Lee-Yang circle theorem
- Lees-Edwards boundary conditions
- Legendre polynomials
- Legendre transform
- Lennard-Jones-Gauss potential
- Lennard-Jones disks
- Lennard-Jones equation of state
- Lennard-Jones model
- Lennard-Jones model: virial coefficients
- Lennard-Jones model in 1-dimension
- Lennard-Jones model in 4-dimensions
- Lennard-Jones sticks
- Leo P. Kadanoff
- Lev Davidovich Landau
- Line tension
- Linear algebra
- Linear congruential generator
- Linear isothermal regularity
- Linear response theory
- Liouville's theorem
- Liouville-von Neumann molecular dynamics
- Liquid crystals
- Liquid crystals in a spherical cavity
- Liquid matter prize
- Liquid phase density maximum
- List of closures for integral equations
- Lithium
- Lithium bromide
- Lithium chloride
- Lithium chloride-water mixture
- Lithium fluoride
- Lithium fluoride-water mixture
- Lithium iodide
- Liu hard disk equation of state
- Liu hard sphere equation of state
- Local molecular field
- Logarithmic oscillator thermostat
- Loschmidt's paradox
- Loup Verlet
- Lowe-Andersen thermostat
- Ludwig Eduard Boltzmann
- Lyapunov exponents
- M-6-8 potential function
- M-SHAKE
- MACSIMUS
- MAPS
- MARTINI
- MATLAB
- MB-pol
- MCCCS Towhee
- MCDHO model of water
- MCHO model of water
- MCPRO
- MCYL model of water
- MCY model of water
- MDynaMix
- MM2 force field
- MM3 force field
- MM4 force field
- MMFF94 force field
- MOIL
- MOSSNOHO Workshop 2009
- MOZ
- MRG
- MT19937
- MW model of water
- Magma
- Magnesium
- Magnesium oxide
- Maier-Saupe mean field model
- Main Page
- Manning and Rosen potential
- Many-body interactions
- Maple
- Marian Smoluchowski
- Markov chain
- Martyna-Tuckerman-Tobias-Klein barostat
- Martynov Sarkisov
- Martynov Sarkisov Vompe
- Martynov Vompe
- Mass-stat
- Master equation
- Materials Studio
- Materials modelling and computer simulation codes
- Mathematica
- Mathematics
- Max Karl Ernst Ludwig Planck
- Maxima
- Maximum caliber
- Maxwell's demon
- Maxwell's relations
- Maxwell speed distribution
- Mayer f-function
- Mayer sampling Monte Carlo
- McMillan-Mayer theory of solutions
- McQuarrie and Katz perturbation theory
- Mean field models
- Mean spherical approximation
- Melting curve
- Mermin-Wagner theorem
- Metallic liquids
- Methane
- Methane.pdb
- Methanesulfonylmethane
- Methanol
- Methanol-ethanol mixture
- Methanol.pdb
- Metropolis-Hastings Monte Carlo
- Metropolis Monte Carlo
- Micelles
- Michael E. Fisher
- Microcanonical ensemble
- Mie potential
- Milestoning
- Mixing rules
- Mixing systems
- Mixtures
- Mobility
- Mode-coupling theory
- Models
- Modified Lennard-Jones model
- Modulated patchy Lennard-Jones model
- Mohsen-Nia, Modarress and Mansoori equation of state
- Molar fraction
- Molar gas constant
- Moldy
- Molecular Workbench
- Molecular dynamics
- Molecular dynamics of rigid bodies
- Monte Carlo
- Monte Carlo in the microcanonical ensemble
- Monte Carlo methods
- Monte Carlo reptation moves
- Morse potential
- Morse potential clusters
- Moscito
- Mpemba effect
- Ms2
- Multi-particle collision dynamics
- Multi-scale shock technique
- Multicanonical ensemble
- Multicomponent hard-sphere mixtures
- Murnaghan equation of state
- Music
- N,N-dimethylformamide-water mixture
- N-6 Lennard-Jones potential
- N-CB
- N-OCB
- N-butanol.pdb
- NAG
- NAMD
- NCC model of water
- NCCvib model of water
- NCF model of water
- NEMO model of water
- NERD force field
- NSPCE model of water
- NWChem
- Nanias model
- Nano-ice
- Navier-Stokes equations
- Neighbour lists
- Nematic-smectic phase transition
- Nematic phase
- Neon
- Newtons laws
- Nezbeda equation of state for hard convex bodies
- Nicholas Metropolis
- Nickel
- Nicolas Léonard Sadi Carnot
- Nitrogen
- Nitrogen.pdb
- Nitromethane
- Nitrous oxide
- Non-additive hard sphere mixtures
- Non-equilibrium molecular dynamics
- Non-equilibrium thermodynamics
- Non-extensive thermodynamics
- Normal matrices
- Nosé-Hoover thermostat
- Nosé–Poincaré thermostat
- Nucleic acids
- Numbers with a Gaussian distribution
- Numerical Recipes
- NvdE model of water
- OCCAM
- OPC3 model of water
- OPLS force field
- ORAC
- Oblate hard spherocylinders
- Octane
- Octane.pdb
- Octave
- Odd-even effect
- Onsager reciprocal relations
- Onsager theory
- OpenMD
- OpenMP Parallel Statistical Random Number Generator (OMPRNG)
- Order parameters
- Ornstein-Zernike relation
- Ornstein-Zernike relation from the grand canonical distribution function
- Osmotic virial coefficients
- Overlapping distribution method
- P-SHAKE
- PAMAM (dendrimer)
- PC-SAFT
- PCFF force field
- PE model of water
- PINY MD
- PMW model of water
- POL3 model of water
- POL4D model of water
- POL5 model of water
- POLIR model of water
- PPC model of water
- PPI (dendrimer)
- PSRWK model of water
- PSWB
- PTIP4P model of water
- PW model of water
- Packing fraction
- Packmol
- Padé approximants
- Pair distribution function
- Pair stress approximation
- Parallel hard cubes
- Parallel tempering
- Parrinello-Rahman barostat
- Parrondo's paradox
- Parsons equation of state for hard rods
- Particle-Particle Particle-Mesh algorithm
- Partition function
- Patchy particles
- Path integral Langevin equation thermostat
- Path integral formulation
- Patra-Bhattacharya thermostat
- Paul J. Flory
- Peacemaker
- Penetrable sphere model
- Penetrable square well model
- Peng and Robinson equation of state
- People who link to SklogWiki
- Peptides and polypeptides
- Percolation analysis
- Percus Yevick
- Percus Yevick II
- Perdew-Burke-Ernzerhof functional
- Periodic boundary conditions
- Perron-Frobenius theorem
- Perturbation theory
- Peter J. W. Debye
- Phase diagram of anisotropic particles with octahedral symmetry
- Phase diagram of the Gay-Berne model
- Phase diagram of the Lennard-Jones model
- Phase diagram of the two center Lennard-Jones model
- Phase diagrams
- Phase diagrams: Density-temperature plane
- Phase diagrams: Pressure-temperature plane
- Phase diagrams of water
- Phase space
- Phase switch Monte Carlo
- Phase transitions
- Phosphorus
- Physical properties of water
- Pierre-Gilles de Gennes
- Pierre L'Ecuyer
- Planck constant
- Plastic crystals
- Polarity and polarisability of water
- Polarizable point dipoles
- Poly(ethylene oxide)
- Poly(methylene)
- Poly(methylphenylsiloxane)
- Polyamorphic systems