atom_style定义了模拟过程中应选择什么系列的原子。
| 原子类型 | 考虑的效应 | 简述 |
| angle | bonds and angles | bead-spring polymers with stiffness |
| atomic | only the default values | 粗颗粒液体，固体，金属 |
| body | mass, inertia moments, quaternion, angular momentum | arbitrary bodies |
| bond | bonds | bead-spring polymers |
| charge | charge | atomic system with charges |
| dielectric | dipole, area, curvature | system with surface polarization |
| dipole | charge and dipole moment | system with dipolar particles |
| dpd | internal temperature and internal energies | DPD particles |
| edpd | temperature and heat capacity | eDPD particles |
| electron | charge and spin and eradius | electronic force field |
| ellipsoid | shape, quaternion, angular momentum | aspherical particles |
| full | molecular + charge | bio-molecules |
| line | end points, angular velocity | rigid bodies |
| mdpd | density | mDPD particles |
| mesont | mass, radius, length, buckling, connections, tube id | mesoscopic nanotubes |
| molecular | bonds, angles, dihedrals, impropers | uncharged molecules |
| oxdna | nucleotide polarity | coarse-grained DNA and RNA models |
| peri | mass, volume | mesoscopic Peridynamic models |
| smd | volume, kernel diameter, contact radius, mass | solid and fluid SPH particles |
| sph | rho, esph, cv | SPH particles |
| sphere | 尺寸，质量，角速度 | 细粒度模型 |
| spin | magnetic moment | system with magnetic particles |
| tdpd | chemical concentration | tDPD particles |
| template | template index, template atom | small molecules with fixed topology |
| tri | corner points, angular momentum | rigid bodies |
| wavepacket | charge, spin, eradius, etag, cs_re, cs_im | AWPMD |
原文链接：atom_style command — LAMMPS documentation
data文件中粒子的书写格式
| angle | atom-ID molecule-ID atom-type x y z |
| atomic | atom-ID atom-type x y z |
| body | atom-ID atom-type bodyflag mass x y z |
| bond | atom-ID molecule-ID atom-type x y z |
| charge | atom-ID atom-type q x y z |
| dipole | atom-ID atom-type q x y z mux muy muz |
| dpd | atom-ID atom-type theta x y z |
| edpd | atom-ID atom-type edpd_temp edpd_cv x y z |
| electron | atom-ID atom-type q spin eradius x y z |
| ellipsoid | atom-ID atom-type ellipsoidflag density x y z |
| full | atom-ID molecule-ID atom-type q x y z |
| line | atom-ID molecule-ID atom-type lineflag density x y z |
| mdpd | atom-ID atom-type rho x y z |
| mesont | atom-ID molecule-ID atom-type bond_nt mass mradius mlength buckling x y z |
| molecular | atom-ID molecule-ID atom-type x y z |
| peri | atom-ID atom-type volume density x y z |
| smd | atom-ID atom-type molecule volume mass kradius cradius x0 y0 z0 x y z |
| sph | atom-ID atom-type rho esph cv x y z |
| sphere | atom-ID atom-type diameter density x y z |
| spin | atom-ID atom-type x y z spx spy spz sp |
| tdpd | atom-ID atom-type x y z cc1 cc2 … ccNspecies |
| template | atom-ID atom-type molecule-ID template-index template-atom x y z |
| tri | atom-ID molecule-ID atom-type triangleflag density x y z |
| wavepacket | atom-ID atom-type charge spin eradius etag cs_re cs_im x y z |
| hybrid | atom-ID atom-type x y z sub-style1 sub-style2 … |
PDB文件每列含义
| 列 | 说明 |
| 1 – 6 | 记录类型 |
| 7 – 11 | 原子序号 |
| 13 – 16 | 原子名称，往往从第14位开始写, 占四个字符的原子名称才会从第13位开始写 |
| 17 | 额外定位符 |
| 18 – 20 | 残基名称 |
| 22 | 原子所属的链 |
| 23 – 26 | 残基序列号 |
| 27 | 残基插入代码 |
| 28 – 30 | 留空 |
| 31 – 38 | x坐标 |
| 39 – 46 | y坐标 |
| 47 – 54 | z坐标 |
| 55 – 60 | 占有率 |
| 61 – 66 | 温度因子 |
| 67 – 72 | 留空 |
| 73 – 76 | 区段标识 |
| 77 – 78 | 元素符号, 右对齐 |
| 79 – 80 | 原子电荷 |