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Glossary of Molecular Dynamics terms mapped to LAMMPS commands


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Glossary entries:

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


0,1,2,3,4,5,6,7,8,9

1-2, 1-3, 1-4 pairwise interactions special_bonds
2d simulations fix enforce2d, Section_howto howto_2

A

AI-REBO potential pair_style airebo
AMBER force field special_bonds
angle potentials angle_style
aspherical particles Section_howto howto_14
atom properties atom_style
atom to continuum coupling fix atc

B

barostatting Section_howto howto_16
bcc lattice lattice
bead-spring model bond_style fene
bond breaking fix bond/break
bond creation fix bond/create
bond potentials bond_style
bond swapping fix bond_swap
bond-order potentials pair_style tersoff, pair_style meam, pair_style reax
box deformation fix deform, Section_howto howto_12
Buckingham potential pair_style buck

C

center-of-mass compute com
centro-symmetry factor compute centro/atom
CFG file output dump cfg
CHARMM force field pair_style charmm, special_bonds
class 2 potentials pair_style class2, bond_style class2
CNA = common neighbor analysis compute cna/atom
colloidal particles atom_style colloid
COMPASS potentials pair_style class2, bond_style class2
conjugate gradient minimization min_style cg
continuum coupling fix atc
coordintation number compute coord/atom
cubic lattice lattice

D

DCD file output dump dcd
Debye screening pair_style lj
delete bonds delete_bonds
depositing atoms fix deposit
diffusion coefficient compute msd
dihedral potentials dihedral_style
dipole moments dipole, pair_style dipole/cut, atom_style dipole
DPD = dissipative particle dynamics pair_style dpd
DSMC = Direct Simulation Monte Carlo pair_style dsmc
dump file output dump

E

EAM = embedded atom method pair_style eam
electric field application fix efield
energy minimization minimize
evaporating atoms fix evaporate
Ewald sums kspace_style
excluded pair interactions special_bonds

F

fcc lattice lattice
FENE bead-spring model bond_style fene

G

g(r) compute rdf
GayBerne potential pair_style gayberne
geometric regions region
grain boundary creation lattice, create_atoms
grain boundary forces fix orient/fcc
granular particles atom_style granular
gravity fix gravity
GROMACS force field pair_style gromacs
groups of atoms group

H

heat flux calculation compute heat/flux
heirarchical time stepping run-style respa
hexagonal lattice lattice
hybrid potentials pair_style hybrid, bond_style hybrid

I

improper potentials improper_style
integrate run
interactive visualization fix imd

J

K

kinetic energy compute ke, compute ke/atom

L

Langevin thermostat fix langevin
lattices of atoms lattice
long-range Coulombics kspace_style
lubrication potential pair_style lubricate

M

MEAM = modified EAM potential pair_style meam
mean-squared displacement compute msd
Morse potential pair_style morse

N

neighbor lists neighbor, neigh_modify
NEB = nudged elastic band neb
NEMD = non-equilibrium MD Section_howto howto_13
Newtons law newton
non-orthogonal simulation boxes Section_howto howto_12
Nose/Hoover barostat fix npt
Nose/Hoover thermostat fix nvt
NPH ensemble fix nph
NPT ensemble fix npt
nudged elastic band neb, fix neb
NVE ensemble fix nve
NVT ensemble fix nvt

O

out-of-plane potentials improper_style

P

parallel tempering temper
Peridynamics pair_style peri/pmb
periodic boundary conditions boundary
PME = particle-mesh Ewald kspace_style
point dipoles dipole, pair_style dipole/cut, atomstyle dipole
potential energy compute pe, compute pe/atom
PPPM = particle-particle particle-mesh kspace_style
PRD = parallel replica dynamics prd
pressure compute pressure, compute stress/atom

Q

R

radial distribution function compute rdf
radius of gyration compute gyration
ReaxFF potential pair_style reax
REBO potential pair_style airebo
replica exchange temper
replicate a system replicate
REsquared colloidal potential pair_style resquared
rigid bodies fix rigid, fix poems
rigid ion potential atom_style charge, pair_style buck/coul/long, set charge
rRESPA time stepping run_style respa

S

SHAKE constraints fix shake
SLLOD fix nvt/sllod
snapshot file output dump
spatial averaging fix ave/spatial
SPC water Section_howto howto_9
spherical particles Section_howto howto_14
spring force constraints fix spring, fix spring/rg, fix spring/self
square lattice lattice
steepest descent minimization min_style sd
steered MD fix smd
Stillinger-Weber potential pair_style sw
stochastic rotation dynamics (SRD) fix srd
stress/strain calculations fix deform

T

tabulated potentials pair_style table, bond_style table, angle_style table
TAD = temperature accelerated dynamics tad
targeted MD fix tmd
temperature compute temp, compute temp/com, compute temp/sphere, compute temp/partial
tempering temper
Tersoff potential pair_style tersoff
thermal conductivity calculation fix thermal/conductivity
thermodynamic output thermo, thermo_style
thermostatting Section_howto howto_16
time averaging fix ave/time
time integration run_style, run
timestep timestep, fix dt/reset
TIP3P water Section_howto howto_7
TIP4P water Section_howto howto_8
torsional potentials dihedral_style
triangular lattice lattice
triclinic simulation boxes Section_howto howto_12
two-temperature electron model fix ttm

U

umbrella sampling fix spring

V

velocity setting velocity
Verlet time integration run_style verlet
virial computation compute presure, compute stress/atom
viscosity calculation fix viscosity, fix deform, fix nvt/sllod
viscous drag fix viscous
visualization Section_howto howto_11

W

walls Section_howto howto_17

X

XTC file output dump xtc
XYZ file output dump xyz

Y

Yukawa potential pair_style yukawa

Z