This table maps general molecular dynamics (MD) and computational terminology to specific LAMMPS commands and sections of the LAMMPS documentation.

1 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z


1-2, 1-3, 1-4 pairwise interactions special_bonds
2d simulations Section 6.2, fix enforce2d
2d vs 3d dimension


Ackland lattice structure compute ackland/atom
AIREBO potential pair_style airebo
AMBER force field Section 6.3, special_bonds amber
angle potentials angle_style
angular dependent potential pair_style adp
angular momentum compute angmom/chunk, variable angmom
angular momentum zeroing fix momentum, velocity
angular velocity compute omega/chunk, variable omega
aspherical particles ASPHERE package,Section 6.14, atom_style ellipsoid, body, lammps/examples/ASPHERE dir
AtomEye CFG file format dump cfg
atom properties atom_style, set
atom swapping fix atom/swap
atom to continuum coupling USER-ATC package, fix atc
averaging see spatial averaging, correlation, histogramming, time averaging, chunks
AWPMD = Antisymmetrized Wave Packet MD USER-AWPMD package, pair_style awpmd/cut


barostatting Section 6.16
basal plane vector compute basal/atom
bcc lattice lattice
bead-spring model bond_style fene
Beck potential pair_style beck
benchmarking Section performance, lammps/bench dir
Berendsen barostat fix press/berendsen
Berendsen thermostat fix temp/berendsen
body particles with internal geometry/state BODY package, atom_style body, body
Boltzmann distribution velocity
bond breaking fix bond/break, bond_style quartic
bond creation fix bond/create
bond crossing prevention pair_style srp
bond potentials bond_style
bond swapping fix bond/swap
bond-order potentials MANYBODY package, pair_style tersoff, pair_style meam, pair_style reax
BOP = bond-order potential pair_style bop
Born potential pair_style born
boundary conditions boundary
Brownian motion fix langevin, pair_style brownian
box boundaries boundary
box deformation change_box, fix deform
box relaxation fix box/relax
Buckingham potential pair_style buck


canonical sampling thermostat fix temp.csvr, fix temp/csld
CD-EAM = concentration dependent EAM pair_style eam/cd
center-of-mass compute com, compute com/chunk, variable xcm
center-of-mass force variable fcm
center-of-mass velocity compute vcm/chunk, variable vcm
centro-symmetry factor compute centro/atom
CFG (AtomEye) file format dump cfg
change atom properties set
charge equilibration fix qeq and variants, fix qeq/comb, fix qeq/reax
charged particles atom_style charge
CHARMM force field Section 6.3, pair_style charmm, special_bonds charmm
chunks of atoms Section 6.23, see groups
class2 force-field CLASS2 package, pair_style lj/class2, bond_style class2
cluster identication compute cluster/atom
CNA = common neighbor analysis compute cna/atom
collective variables USER-COLVARS package, fix colvars, doc/PDF/colvars-refman-lammps.pdf
colloidal particles COLLOID package, atom_style colloid
colloidal potentials pair_style colloid
COMB potential pair_style comb, pair_style comb3
communication between processors comm_style, comm_modify
COMPASS force-field CLASS2 package, pair_style lj/class2, bond_style class2
compression of I/O files COMPRESS package
constrained motion fix move, fix lineforce, fix planeforce, fix restrain, fix spring and variants, fix drag
continuum coupling USER-ATC package, fix atc
conjugate gradient minimization min_style cg
contact identification compute contact/atom
cooling & heating fix heat
coordintation number compute coord/atom
core/shell model CORESHELL package, Section 6.26
correlation, time fix ave/correlate, fix ave/correlate/long
Coulomb potential pair_style coul, kspace_style
coupling to another code Section 6.10, fix external, lammps/example/COUPLE dir
CPU timings timer
cross-linking see bond creation
cubic lattice lattice
CUDA for GPUs see GPU
cutoff pair_style
CVFF force-field improper_style cvff, harmonic bond, angle, dihedral styles


damage (Peridynamic) compute damage/atom
damped dynamics minimization min_style fire, min_style quickmin
damped shifted force model pair_style lj/cut/coul/dsf
data files read_data, write_data
DCD file format dump dcd
Debye screening pair_style lj/cut/coul/debye
deformation see box deformation
delete atoms delete_atoms
delete bonds delete_bonds
depositing atoms & molecules fix deposit
dielectric constant dielectric, pair_style coul/diel
dispersion, long-range kspace_style pppm/disp, kspace_style ewald/disp, Section 6.24
diffraction intensity compute saed, compute xrd, USER-DIFFRACTION package
diffusion coefficient Section 6.21, compute msd, compute vacf, lammps/examples/DIFFUSE dir
dihedral potentials dihedral_style
dilitation (Peridynamic) compute dilitation/atom
dipole pairwise interactions pair_style lj/cut/dipole
dipole long-range interactions kspace_style ewald/disp
dipoles DIPOLE package, atom_style dipole
diplacement vector compute diplace/atom
DLVO potential pair_style colloid
DPD = dissipative particle dynamics atom_style dpd, pair_style dpd, USER-DPD package
DPD thermostat pair_style dpd/tstat
Dreiding force-field Section 6.3, pair_style dreiding
Drude model USER-DRUDE package, fix drude, Section 6.27
DSMC = Direct Simulation Monte Carlo pair_style dsmc
dump files dump, write_dump, read_dump
dynamical matrix USER-PHONON package, fix phonon
dynamics see run dynamics


EAM = embedded atom method potentials pair_style eam
EDIP potential pair_style edip
EFF = electron force field USER-EFF package, pair_style eff/cut
EIM = embedded ion method pair_style eim
elastic constants Section 6.18, lammps/examples/ELASTIC and ELASTIC_T dirs
electric field fix efield
electron dynamics USER-AWPMD package, USER-EFF package
electrons atom_style electron
ellipsoidal particles atom_style ellipsoid, ASPHERE package, pair_style gayberne, pair_style resquared
embedding Python see Python
energy minimization see minimization
energy, kinetic see kinetic energy
energy, potential see potential energy
energy, rotational see rotational energy
evaporation fix evaporate
error and warning messages Section errors
Ewald summation kspace_style ewald, kspace_style ewald/disp
excluded pair interactions special_bonds


FLD = fast lubrication dynamics FLD package, pair_style lubricateU
fcc lattice lattice
FENE bead-spring model bond_style fene
finite-size particles see spherical or ellipsoidal particles
Finnis-Sinclaire EAM potential pair_style eam/fs
FIRE damped dynamics minimization min_style fire
force-bias Monte Carlo fix tfmc
free energy compute ti, fix colvars, fix adapt/fep, compute fep, USER-FEP package, PLUMED
freezing atoms fix freeze
frictional potentials pair_style granular


g(r) see radial distribution function
GAP = Gaussian approximation potential pair_style quip
Gaussian potential pair_style gauss, pair_style gauss/cut
GayBerne potential pair_style gayberne, doc/PDF/pair_gayberne_extra.pdf
GCMC = grand-canonical Monte Carlo fix gcmc
generalized Langevin dynamics fix gld
generalized Langevin equation thermostat fix gle
geometric regions region
Gibbs free energy see free energy
grain boundary creation lattice orient, create_atoms
grain boundary forces fix orient/fcc
granular modeling GRANULAR package, Section 6.6, pair_style granular, LIGGGHTS
granular particles atom_style sphere
granular potentials pair_style granular
gravity fix gravity
GPU = graphical processing units GPU package, KOKKOS package, CUDA package, Section accelerate
Gromacs force field pair_style gromacs
Gromacs index file group2ndx
groups of atoms group, see chunks


Hamiltonian dynamics thermostat see canonical sampling thermostat
harmonic angle potentials angle_style harmonic
harmonic bond potentials bond_style harmonic
harmonic dihedral potentials dihedral_style harmonic
harmonic improper potentials improper_style harmonic
hcp lattice lattice
HDF5 file format dump h5md, USER-H5MD package
heat flux compute heat/flux
heating & cooling fix heat
hexatic order parameter compute hexorder/atom
HFTN = Hessian-free truncated-Newton minimization min_style hftn
hexagonal lattice lattice
hierarchical time stepping run-style respa
histogramming fix ave/histo
history-dependent potential pair_style granular
Hugoniostat equations of motion fix nphug, SHOCK package
hybrid potentials pair_style hybrid
hydrogen-bonding pair_style dreiding


implicit solvent pair_style lj/cut/coul/debye, pair_style coul/diel
improper potentials improper_style
indentation fix indent
inertia tensor compute inertia/chunk, variable inertia
input to simulation Section commands, read_data
Intel CPU optimization USER-INTEL package, OPT package, Section accelerate
Intel Phi see Xeon Phi
interactive MD & visualization fix imd
i-PI Python see PIMD


JPG files dump image


KIM = Knowledbase of Interatomic Models KIM package, pair_style kim
kinetic energy compute ke, compute ke/atom
K-space solvers see long-range solvers


Langevin dynamics fix langevin, fix gld
Langevin dynamics thermostat see canonical sampling thermostat
Langevin thermostat fix langevin
lattice Bolztmann fluid USER-LB package, fix lb/fluid
lattices of atoms lattice
LCBOP = long-range bond-order potential pair_style lcbop
Lennard-Jones potential pair_style lj
library interface and API Section 2.4, Section 6.19
LIGGGHTS = LAMMPS Improved for General Granular and Granular Heat Transfer Simulations LIGGGHTS web site
line (2d) particles atom_style line, fix rigid
line/line interactions pair_style line/lj
linear momentum zeroing fix momentum, velocity
load balancing balance, fix balance
load, imposed fix aveforce
long-range solvers KSPACE package, kspace_style, doc/PDF/kpace.pdf
long-range Coulombics see long-range solvers
long-range dipoles kspace_style ewald/disp
long-range dispersion see long-range solvers
lubrication potential pair_style lubricate


many-body potentials MANYBODY package, pair_style
mass of atoms mass
MEAM = modified EAM potential MEAM package, pair_style meam, pair_style meam/spline
MEAM-SW = MEAM + Stillinger-Weber pair_style meam/sw/spline
mean-squared displacement compute msd, compute msd/chunk
MGPT potential pair_style mgpt, USER-MGPT package
Mie potential pair_style mie
minimization minimize, min_style
mixing of potential parameters pair_modify mix
molecular force fields MOLECULE package
molecule templates & topology molecule, read_data
molecules atom_style molecular, molecule
molfile plug-ins (VMD) dump molfile, USER-MOLFILE package
moments of inertia see inertia tensor
momentum zeroing see linear momentum zeroing and angular momentum zeroing
Monte Carlo methods MC package, fix atom/swap, fix gcmc, fix tfmc, lammps/examples/MC dir
Morse bond potential bond_style morse
Morse pair potential pair_style morse
movies dump movie
MPCD = multi-particle collision dynamics see SRD
MPI-IO parallel I/O dump mpiio, write_resatrt, read_restart
MSM = multi-level summation Coulombics kspace_style msm
MSST = multi-scale shock technique fix msst, fix qmbsst
multilevel summation method (MSM) kspace_style msm
multiple simulations Section 6.4
multi-replica methods REPLICA package, Section 6.5, temper, prd, tad


neighbor lists neighbor, neigh_modify
neighbor skin distance neighbor
NEB = nudged elastic band neb
NEMD = non-equilibrium MD Section 6.13, fix deform
Newton's 3rd law newton
NGP = non-Gaussian parameter compute msd/nonguass
N-M potential pair_style nm
nonbond interactions pair_style
nonbonded 3-body harmonic potential pair_style nb3b/harmonic
non-Gaussian mean-squared displacement compute msd/nongauss
non-orthogonal simulation box see triclinic simulation box
normalization thermo_modify norm
Nose/Hoover barostat fix npt, fix nph
Nose/Hoover thermostat fix nvt
NPH ensemble fix nph and variants
NPT ensemble fix npt and variants
nudged elastic band see NEB
NUMA mapping processors
NVE ensemble fix nve and variants
NVT ensemble fix nvt and variants


one-way motion fix oneway
OpenMP usage USER-OMP package, KOKKOS package, Section accelerate
OPLS force field dihedral_style opls
orientational order compute orientorder/atom
orthogonal simulation box create_box, change_box, box, Section 6.12
out-of-plane potentials improper_style
output from simulation Section 6.15
overlapping atoms delete_atoms
overlayed potentials pair_style hybrid/overlay


pairwise interactions pair_style
parallel I/O via MPI-IO dump mpiio, write_resatrt, read_restart
parallel tempering temper
performance monitoring timer, Section performance, lammps/bench dir
Peridynamics atom_style peri, PERI package, doc/PDF/PDLampps_overview.pdf
periodic boundary conditions boundary
Phi, Intel see Xeon Phi
phonons USER-PHONON package, fix phonon
PIMD = path-integral MD fix ipi, fix pimd
piston fix wall/piston
plasticity (Peridynamic) compute plasticity/atom
plotting of output data Section tools, tools/python
PME = particle-mesh Ewald kspace_style pppm
PNG files dump image
point dipoles atom_style dipole, pair lj/cut/dipole
POEMS = constrained rigid-body motion POEMS package, fix poems
polarizable models Section 6.25
polymer equilibration see bond swapping
polymorphic potential pair_style polymorphic
post-processing of output data Section tools
potential energy compute pe, compute pe/atom
pouring of particles fix pour
PPM files dump image
PPPM = particle-particle particle-mesh kspace_style pppm
PRD = parallel replica dynamics prd
pre-processing of input data Section tools
pressure and stress compute pressure, compute stress/atom, USER-TALLY package
processor mapping processors, see NUMA
Python Section python, PYTHON package, python,, lammps/python dir


QBMSST = quantum-bath coupled multi-scale shock technique see MSST
QeQ see charge equilibration
QMMM = quantum mechanics/molecular mechanics fix qmmm
Quantum Espresso coupling USER-QMMM package
quantum nuclear effects fix qtb, USER-QTB package
quantum thermal bath fix qtb, USER-QTB package
QuickMin damped dynamics minimization min_style quickmin
QUIP potentials pair_style quip, USER-QUIP package


radial distribution function compute rdf
radius of gyration compute gyration, compute gyration/chunk
RATTLE constraints fix rattle
RCB = recursive coordinate bisectioning balance, fix balance
ReaxFF potential REAX and USER-REAXC packages, pair_stylereax, pair_style reax/c
ReaxFF bonds fix reax/bonds
REBO potential pair_style rebo
regions, geometric region
reflective wall fix wall/reflect
replica methods REPLICA package
replica exchange temper
replicate a system replicate
rerun a simulation rerun
RE-squared anisotropic potential pair_style resquared
restart files restart, write_restart, read_restart
restarting a simulation Section 6.1
rigid bodies RIGID package, fix rigid and variants, fix rigid/small and variants, POEMS package
rotational energy compute erotate/sphere, compute erotate/asphere
rRESPA time stepping run_style respa
run dynamics run
running multiple simulations Section 6.4


SDK coarse-grained MD USER-CG-CMM package, pair_style lj/sdk
set atom properties set
SHAKE constraints fix shake
Shardlow splitting for DPD fix shardlow
shell commands shell
shift of potential pair_modify shift
shock propagation SHOCK package, fix msst, fix append/atoms
skin distance, neighbor neighbor
simulation box see orthogonal or triclinic simulation box
simulation input Section commands, read_data
simulation output Section 6.15
SLLOD eqs of motion fix nvt/sllod
SNAP = spectral neighbor analysis potential pair_style snap, SNAP package
snapshots of atoms dump, write_dump, read_dump
soft potential pair_style soft
spatial averaging fix ave/chunk
SMD = smooth Mach dynamics atom_style smd, USER-SMD package, USER-SPH package, doc/PDF/SMD_LAMMPS_userguide.pdf
SMTBQ = second-moment tight-binding QEq potential pair_style smtbq, USER-SMTBQ package
SPC water Section 6.9
SPH = smoothed particle hydrodynamics atom_style meso, USER-SPH package, USER-SMD package, doc/PDF/SPH_LAMMPS_userguide.pdf
spherical particles Section 6.14, atom_style sphere
spring force constraints fix spring, fix spring/rg, fix spring/self
square lattice lattice
SRD = stochastic rotation dynamics SRD package, fix srd
steepest descent minimization min_style sd
steered MD fix smd
Stillinger-Weber potential pair_style sw
Stockmayer model pair_style lj/cut/dipole/long
Stokesian dynamics FLD package, pair_style lubricateU
Streitz-Mintmire potential pair_style coul/streitz
stress see pressure and stress
stress/strain calculations fix deform


tabulated potentials pair_style table, bond_style table, angle_style table, diherdral_style table
TAD = temperature accelerated dynamics tad
tail contribution of potential pair_modify tail
taper functions for potentials pair_style mdf
targeted MD fix tmd
temperature Section 6.16, compute temp and variants
temperature rescaling fix temp/rescale
tempering temper
tethering potential pair_style gauss, pair_style gauss/cut
Tersoff potential pair_style tersoff
Tersoff modified potential pair_style tersoff/mod
Tersoff ZBL potential pair_style tersoff/zbl
thermal conductivity Section 6.20, lammps/examples/KAPPA dir
thermodynamic integration compute ti, fix adapt, fix ti/rs, fix ti/spring
thermodynamic output thermo, thermo_style
thermostatting Section 6.16
time averaging fix ave/time
time correlation fix ave/correlate
time integration run, run_style run
timestep timestep, fix dt/reset, reset_timestep
timings (CPU) timer
TIP3P water Section 6.7
TIP4P water Section 6.8
torque variable torque, fix addtorque, compute torque/chunk
torsional potentials dihedral_style
triangular lattice lattice
triqngular particles atom_style tri, fix rigid
tri/tri interactions pair_style tri/lj
triclinic simulation box create_box, region prism, change_box, box, Section 6.12
two-temperature electron model fix ttm, fix ttm/mod


umbrella sampling fix spring
units units


VACF = velocity auto-correlation function compute vacf
variable timestep fix dt/reset
Vashishita potential pair_style vashishita
velocity, setting of velocity
Verlet time stepping run_style verlet
virial computation compute presure, compute stress/atom
viscosity Section 6.21, lammps/examples/VISCOSITY dir
viscous damping fix viscous
visualization Section 6.11, dump image, dump movie
VMD molfile plug-in USER-MOLFILE package, dump molfile
Voronoi tesselation VORONOI package, compute voronoi/atom


walls Section 6.17, fix wall and variants
warning and error messages Section_errors
Wolf potential pair_style coul/wolf


Xeon Phi (Intel) USER-INTEL package, KOKKOS package, Section accelerate
XTC file format
dump xtc, XTC package XYZ file format
dump xyz


Yukawa potential pair_style yukawa
Yukawa colloid potential pair_style yukawa/colloid


ZBL = Ziegler-Biersack-Littmark potential pair_style zbl