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标题:
求助贴:聚合物的data文件总是提示unexpected empty line in Anglecoeffs,求大佬解答
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作者Author:
JXW1222
时间:
2023-12-6 09:12
标题:
求助贴:聚合物的data文件总是提示unexpected empty line in Anglecoeffs,求大佬解答
本帖最后由 JXW1222 于 2023-12-6 09:36 编辑
516 atoms
9 atom types
552 bonds
18 bond types
936 angles
39 angle types
1404 dihedrals
66 dihedral types
384 impropers
12 improper types
Angle Coeffs # class2
1 118.9 61.0226 -34.9931 0
2 121.4584 61.0647 -21.6172 0
3 117.94 35.1558 -12.4682 0
4 120.05 44.7148 -22.7352 0
5 111 44.3234 -9.4454 0
6 111 44.3234 -9.4454 0
7 107.66 39.641 -12.921 -2.4318
8 0 0 0 0
9 0 0 0 0
10 0 0 0 0
11 125.9 46.06 -18.5463 -11.0998
12 0 0 0 0
13 121.1 66.11 -22.0206 -15.2133
14 120.3 35.7 -11.5062 -8.1591
15 124.88 35.2766 -17.774 -1.6215
16 0 0 0 0
17 123.1451 55.5431 -17.2123 0.1348
18 108.5295 51.9747 -9.4851 -10.9985
19 107.7336 40.6099 -28.8121 0
20 110.77 41.453 -10.604 5.129
21 0 0 0 0
22 125.532 72.3167 -16.065 2.0818
23 0 0 0 0
24 0 0 0 0
25 0 0 0 0
26 0 0 0 0
27 111 44.3234 -9.4454 0
28 108.4 43.9594 -8.3924 -9.3379
29 107.7336 40.6099 -28.8121 0
30 108.5295 51.9747 -9.4851 -10.9985
31 110.77 41.453 -10.604 5.129
32 0 0 0 0
33 123.1451 55.5431 -17.2123 0.1348
34 0 0 0 0
35 123.1451 55.5431 -17.2123 0.1348
36 108.5295 51.9747 -9.4851 -10.9985
37 107.7336 40.6099 -28.8121 0
38 110.77 41.453 -10.604 5.129
39 112.67 39.516 -7.443 -9.5583
我的Lammps的data已经有39个Anglecoeff了,中间也没有空行为什么还会提示有expected empty line
恳请各位大佬解答!!!
新人小白
希望寻求用Lammps fix bond/react做聚合物交联的大佬咨询一下!!!
作者Author:
naoki
时间:
2023-12-6 13:44
完整data文件上传一下看看
作者Author:
JXW1222
时间:
2023-12-19 10:02
已解决,原因是data数据不完整,十分感谢
作者Author:
自由的风
时间:
2025-6-18 17:14
也可能是data文件格式有问题,Angle Coeff和数据之间应该空一行的。(刚刚解决这个问题,留给后面需要的同学)
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