lammps_data文件

一、notes：

1、不在data文件里写“#”（注释），否则，容易出错；

2、前两行不用写东西（建议）；

3、相互作用系数可以不用写在data里边（如pair_coeff等），可有可无，but for pair_coeff，最好还是在data文件中设定，因为它比在in文件中设定更加方便、简洁。

二、主体框架（必须要有）：

1.数目：原子、键、角、二面角、非二面角的的总数目

2.类型：原子、键、角、二面角、非二面角

3.box的大小：x、y、z

4.masses（质量）

5.Atoms

6.Bonds

7.Angles

8....

三、example（转载：http://blog.sina.com.cn/s/blog_b48a7ac30102w4pr.html）

Here is a sample file with annotations in parenthesis and lengthy sections replaced by dots (...). Note that the blank lines are important in this example.

LAMMPS Description           (1st line of file)                              

100 atoms         (this must be the 3rd line, 1st 2 lines are ignored)       

95 bonds                (# of bonds to be simulated)                         

50 angles               (include these lines even if number = 0)             

30 dihedrals                                                                 

20 impropers                                                                 

5 atom types           (# of nonbond atom types)                             

10 bond types          (# of bond types = sets of bond coefficients)         

18 angle types                                                               

20 dihedral types      (do not include a bond,angle,dihedral,improper type   

2 improper types             line if number of bonds,angles,etc is 0)        

-0.5 0.5 xlo xhi       (for periodic systems this is box size,               

-0.5 0.5 ylo yhi        for non-periodic it is min/max extent of atoms)      

-0.5 0.5 zlo zhi       (do not include this line for 2-d simulations)        

Masses                                                                       

  1 mass                                                                     

  ...                                                                        

  N mass                           (N = # of atom types)