6、LAMMPS可选包
本节概述了扩展 LAMMPS 功能的可选包。包是启用一组特定功能的文件组。例如，分子系统的力场或刚体约束都在封装中。您可以通过在 LAMMPS 发行版的 src 目录中键入“make package”来查看所有包的列表以及用于管理它们的“make”命令。构建包页面提供了有关如何在 LAMMPS 构建过程中安装和卸载包的一般信息。
6.1可用包
这是 LAMMPS 中包含的软件包列表。每个包名称的链接提供了更多详细信息。
包由 LAMMPS 开发人员或贡献作者支持，并以与 LAMMPS 其余部分一致的语法和风格编写。
“Examples”列是发行版示例目录中的一个子目录，其中包含一个或多个使用该包的输入脚本。例如。 “peptide”指的是examples/peptide目录； PACKAGES/atc 指的是examples/PACKAGES/atc 目录。 “Lib”列指示是否需要额外的库来构建和使用该包：
no = no library：没有该库
sys = system library: 系统库：你的机器上可能有它
int = internal library: 内部库：随 LAMMPS 提供，但您可能需要构建它
ext = external library: 外部库：您需要下载并将其安装到您的计算机上
Package |
Description |
Doc page |
Examples |
Lib |
|---|---|---|---|---|
dump output via ADIOS |
PACKAGES/adios |
ext |
||
AMOEBA and HIPPO force fields |
amoeba |
no |
||
aspherical particle models |
ellipse |
no |
||
Atom-to-Continuum coupling |
PACKAGES/atc |
int |
||
wave packet MD |
PACKAGES/awpmd |
int |
||
BOCS bottom up coarse graining |
PACKAGES/bocs |
no |
||
body-style particles |
body |
no |
||
bonded particle models |
bpm |
no |
||
Brownian dynamics, self-propelled particles |
PACKAGES/brownian |
no |
||
coarse-grained DNA force fields |
src/CG-DNA/README |
PACKAGES/cgdna |
no |
|
SPICA (SDK) coarse-graining model |
PACKAGES/cgspica |
no |
||
class 2 force fields |
n/a |
no |
||
colloidal particles |
colloid |
no |
||
PACKAGES/colvars |
int |
|||
I/O compression |
n/a |
sys |
||
adiabatic core/shell model |
coreshell |
no |
||
dielectric boundary solvers and force styles |
PACKAGES/dielectric |
no |
||
virtual x-ray and electron diffraction |
PACKAGES/diffraction |
no |
||
point dipole particles |
dipole |
no |
||
basic DPD models |
PACKAGES/dpd-basic |
no |
||
mesoscale DPD models |
PACKAGES/dpd-meso |
no |
||
reactive dissipative particle dynamics |
src/DPD-REACT/README |
PACKAGES/dpd-react |
no |
|
smoothed dissipative particle dynamics |
src/DPD-SMOOTH/README |
PACKAGES/dpd-smooth |
no |
|
Drude oscillators |
PACKAGES/drude |
no |
||
electron force field |
PACKAGES/eff |
no |
||
electrode charges to match potential |
PACKAGES/electrode |
no |
||
additional compute styles |
n/a |
no |
||
additional dump styles |
n/a |
no |
||
additional fix styles |
n/a |
no |
||
additional molecular styles |
n/a |
no |
||
additional pair styles |
n/a |
no |
||
free energy perturbation |
PACKAGES/fep |
no |
||
GPU-enabled styles |
int |
|||
granular systems |
pour |
no |
||
dump output via HDF5 |
n/a |
ext |
||
optimized Intel CPU and KNL styles |
no |
|||
Inter-layer pair potentials |
PACKAGES/interlayer |
no |
||
OpenKIM wrapper |
kim |
ext |
||
Kokkos-enabled styles |
no |
|||
long-range Coulombic solvers |
peptide |
no |
||
Lattice Boltzmann fluid |
PACKAGES/latboltz |
no |
||
evaluate strings as potential function |
PACKAGES/lepton |
int |
||
smoothed Mach dynamics |
PACKAGES/machdyn |
ext |
||
motion on 2d surfaces |
PACKAGES/manifold |
no |
||
many-body potentials |
shear |
no |
||
Monte Carlo options |
n/a |
no |
||
client-server code coupling |
PACKAGES/mdi |
ext |
||
modified EAM potential (C++) |
meam |
no |
||
mesoscopic tubular potential model |
pair styles mesocnt |
PACKAGES/mesont |
no |
|
fast MGPT multi-ion potentials |
PACKAGES/mgpt |
no |
||
miscellaneous single-file commands |
n/a |
no |
no |
|
High-dimensional neural network potentials |
PACKAGES/hdnnp |
ext |
||
multiple machine learning potentials |
mliap |
no |
||
Atomic Cluster Expansion potential |
PACKAGES/pace |
ext |
||
Proper orthogonal decomposition potentials |
pod |
ext |
||
QUIP/libatoms interface |
PACKAGES/quip |
ext |
||
Pair style for RANN potentials |
PACKAGES/rann |
no |
||
quantum-fitted potential |
snap |
no |
||
styles for MOF-FF force field |
PACKAGES/mofff |
no |
||
molecular system force fields |
peptide |
no |
||
VMD molfile plug-ins |
n/a |
ext |
||
dump output via NetCDF |
n/a |
ext |
||
OpenMP-enabled styles |
no |
|||
optimized pair styles |
no |
|||
fixes for orientation depended forces |
PACKAGES/orient_eco |
no |
||
Peridynamics models |
peri |
no |
||
phonon dynamical matrix |
PACKAGES/phonon |
no |
||
Plugin loader command |
plugins |
no |
||
PACKAGES/plumed |
ext |
|||
coupled rigid body motion |
rigid |
int |
||
Polyhedral Template Matching |
n/a |
no |
||
embed Python code in an input script |
python |
sys |
||
QEq charge equilibration |
qeq |
no |
||
QM/MM coupling |
PACKAGES/qmmm |
ext |
||
quantum nuclear effects |
qtb |
no |
||
chemical reactions in classical MD |
PACKAGES/reaction |
no |
||
ReaxFF potential (C/C++) |
reax |
no |
||
multi-replica methods |
tad |
no |
||
rigid bodies and constraints |
rigid |
no |
||
wrapper for ScaFaCoS Kspace solver |
PACKAGES/scafacos |
ext |
||
shock loading methods |
n/a |
no |
||
second moment tight binding potentials |
PACKAGES/smtbq |
no |
||
smoothed particle hydrodynamics |
PACKAGES/sph |
no |
||
magnetic atomic spin dynamics |
SPIN |
no |
||
stochastic rotation dynamics |
srd |
no |
||
pairwise tally computes |
PACKAGES/tally |
no |
||
extensional flow |
PACKAGES/uef |
no |
||
Voronoi tesselation |
n/a |
ext |
||
dump output via VTK |
n/a |
ext |
||
additional styles implemented in YAFF |
PACKAGES/yaff |
no |