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（1）报错内容如图所示：
（2）分子结构如图
分子mol2文件内容：
@<TRIPOS>MOLECULE
6
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 10.9783 7.8593 15.2443 C.3 1 SUB1 -0.0384
2 C 9.5661 7.9825 15.8314 C.3 1 SUB1 -0.0289
3 C 9.1414 7.1025 16.8730 C.3 1 SUB1 0.0260
4 C 9.9847 6.0460 17.5029 C.2 1 SUB1 0.1958
5 O 10.4082 6.1898 18.6507 O.2 1 SUB1 -0.2866
6 C 10.1920 4.7974 16.7217 C.3 1 SUB1 0.0523
7 C 10.0904 4.6477 15.3134 C.3 1 SUB1 0.0596
8 N 10.3415 3.4054 14.9246 N.pl3 1 SUB1 -0.1797
9 N 10.5875 2.7191 16.0630 N.pl3 1 SUB1 -0.2811
10 C 10.8671 1.2977 15.9972 C.3 1 SUB1 0.0295
11 C 10.5040 3.5439 17.1687 C.3 1 SUB1 -0.0036
12 O 10.6929 3.0690 18.4162 O.co2 1 SUB1 -0.8599
13 C 7.8468 7.2259 17.4042 C.3 1 SUB1 -0.0488
14 C 6.9697 8.2048 16.9246 C.3 1 SUB1 -0.0356
15 C 7.3645 9.1020 15.9139 C.3 1 SUB1 0.0971
16 S 6.1022 10.3184 15.4238 S.O2 1 SUB1 -0.0053
17 C 5.2024 9.5279 14.0291 C.3 1 SUB1 0.0596
18 O 5.1360 10.4386 16.5249 O.2 1 SUB1 -0.1696
19 O 6.7480 11.5428 14.9272 O.2 1 SUB1 -0.1696
20 C 8.6695 8.9916 15.3445 C.3 1 SUB1 0.0279
21 C 9.1207 9.9211 14.2679 C.2 1 SUB1 0.0925
22 N 10.1112 10.7037 14.3835 N.2 1 SUB1 -0.0889
23 O 10.3564 11.3453 13.1473 O.2 1 SUB1 -0.3932
24 C 9.7109 10.5864 12.1354 C.3 1 SUB1 0.1234
25 C 8.5552 9.9800 12.8863 C.3 1 SUB1 0.0302
26 H 10.9335 7.7545 14.1555 H 1 SUB1 0.0278
27 H 11.5694 8.7430 15.4861 H 1 SUB1 0.0278
28 H 11.5411 7.0090 15.6205 H 1 SUB1 0.0278
29 H 9.8563 5.3859 14.5621 H 1 SUB1 0.0855
30 H 9.9970 0.7445 16.3531 H 1 SUB1 0.0472
31 H 11.0870 0.9957 14.9722 H 1 SUB1 0.0472
32 H 11.7261 1.0632 16.6268 H 1 SUB1 0.0472
33 H 7.5114 6.5644 18.1904 H 1 SUB1 0.0625
34 H 5.9793 8.2635 17.3505 H 1 SUB1 0.0637
35 H 4.4200 10.2055 13.6867 H 1 SUB1 0.0468
36 H 5.8800 9.2986 13.2119 H 1 SUB1 0.0468
37 H 4.7454 8.6060 14.3852 H 1 SUB1 0.0468
38 H 10.3773 9.8109 11.7485 H 1 SUB1 0.0727
39 H 9.3838 11.2314 11.3244 H 1 SUB1 0.0727
40 H 8.2739 9.0043 12.5031 H 1 SUB1 0.0363
41 H 7.6976 10.6475 12.8437 H 1 SUB1 0.0363
@<TRIPOS>BOND
1 1 2 1
2 1 26 1
3 1 27 1
4 1 28 1
5 2 3 ar
6 2 20 ar
7 3 4 1
8 3 13 ar
9 4 5 2
10 4 6 1
11 6 7 ar
12 6 11 ar
13 7 8 ar
14 7 29 1
15 8 9 ar
16 9 10 1
17 9 11 ar
18 10 30 1
19 10 31 1
20 10 32 1
21 11 12 1
22 13 14 ar
23 13 33 1
24 14 15 ar
25 14 34 1
26 15 16 1
27 15 20 ar
28 16 17 1
29 16 18 2
30 16 19 2
31 17 35 1
32 17 36 1
33 17 37 1
34 20 21 1
35 21 22 2
36 21 25 1
37 22 23 1
38 23 24 1
39 24 25 1
40 24 38 1
41 24 39 1
42 25 40 1
43 25 41 1
看着分子结构都是正常的，还麻烦大佬们帮忙看下。
我太菜鸡了，今年还错过了gromacs培训，明年上半年一定要抓住！
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发表于 Post on 2023-12-19 10:46:16
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楼主 Author
发表于 Post on 2023-12-19 12:49:30