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:
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no = no library:没有该库
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sys = system library: 系统库:你的机器上可能有它
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int = internal library: 内部库:随 LAMMPS 提供,但您可能需要构建它
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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 |