1.LAMMPS特性1.2.模型（atom_style）1.3.力场(pair_style,bond_style,angle_style,dihedral_style,improper_style,ksapce_style)Anglepotentials：harmonic,CHARMM,cosine,cosine/squared,cosine/periodic,class2(COMPASS)Dihedralpotentials：harmonic,CHARMM,multi-harmonic,helix,class2(COMPASS),OPLSImproperpotentials:harmonic,cvff,umbrella,class2(COMPASS)高分子势：all-atom,united-atom,bead-spring,breakable水分子势：TIP3P,TIP4P,SPC隐含溶液势：hydrodynamiclubrication,DebyeKIMarchiveofpotentials长程势：Ewald,Wolf,PPPM(similartoparticle-meshEwald),Ewald/Nforlong-rangeLennard-Jones与常用力场CHARMM,AMBER,DREIDING,OPLS,GROMACS,COMPASS格式兼容1.4.初始构型(read_data,lattice,create_atoms,delete_atoms,displace_atoms,replicate)1.5.系综与约束条件(fix)1.6.积分算法(run,run_style,minimize)1.7.数据输出(dump,restart)1.8.多重交换模型1.9.前处理与后处理工具1.10.特殊功能1.11.LAMMPS不具备的功能2.LAMMPS输入文件格式XXXXXXxloxhi模拟盒子在x方向的范围XXXXXXyloyhi模拟盒子在y方向的范围XXXXXXzlozhi模拟盒子在z方向的范围Masses{atom-typemass}PairCoeffs{pair-typep1p2p3p4}BondCoeffs{bond-typep1p2}AngleCoeffs{angle-typep1p2}DihedralCoeffs{dihedral-typep1p2p3}ImproperCoeffs{improper-typep1p2p3}Atoms{atom-IDmolecule-IDatom-typeqxyz}Velocities{atom-IDvxvyvz}Bonds{bond-IDbond-typeatom-ID1atom-ID2}Angles{angle-IDangle-typeatom-ID1atom-ID2atom-ID3}Dihedrals{dihedral-IDdihedral-typeatom-ID1atom-ID2atom-ID3atom-ID4}Impropers{improper-IDimproper-typeatom-ID1atom-ID2atom-ID3atom-ID4}2.2.参数文件neighbor***设定neighborlist参数neigh_modify***原子构型格式timestep***时间步长；单位取决于units的设置thermo_style***输出文件的数据内容thermoXXX输出数据间隔fix***设定模拟系综及参数等等dump***设定输出构型文件名及参数runXXX运行的总步长writerestart***断点保存的文件名3.LAMMPS命令设置命令：communicate,group,mass,min_modify,min_style,neigh_modify,neighbor,reset_timestep,run_style,set,timestep,velocityFix命令：fix,fix_modify,unfixCompute命令：compute,compute_modify,uncompute输出命令：dump,dumpimage,dump_modify,restart,thermo,thermo_modify,thermo_style,undump,write_restart运行命令：delete_atoms,delete_bonds,displace_atoms,change_box,minimize,nebprd,rerun,run,temper其它命令：clear,echo,if,include