求助：产生tpr文件时出现No default Proper Dih. types问题

wanzongliang

老师好，我用x2top命令生成了我分子的itp文件，但用grompp产生tpr文件时出现如下报错：
ERROR 1535 [file 4NS_up.itp, line 5623]:
  No default Proper Dih. types


ERROR 1536 [file 4NS_up.itp, line 5624]:
  No default Proper Dih. types


ERROR 1537 [file 4NS_up.itp, line 5625]:
  No default Proper Dih. types


ERROR 1538 [file 4NS_up.itp, line 5626]:
  No default Proper Dih. types


ERROR 1539 [file 4NS_up.itp, line 5627]:
  No default Proper Dih. types


ERROR 1540 [file 4NS_up.itp, line 5628]:
  No default Proper Dih. types


ERROR 1541 [file 4NS_up.itp, line 5629]:
  No default Proper Dih. types


ERROR 1542 [file 4NS_up.itp, line 5630]:
  No default Proper Dih. types


ERROR 1543 [file 4NS_up.itp, line 5631]:
  No default Proper Dih. types


ERROR 1544 [file 4NS_up.itp, line 5632]:
  No default Proper Dih. types


ERROR 1545 [file 4NS_up.itp, line 5633]:
  No default Proper Dih. types


ERROR 1546 [file 4NS_up.itp, line 5634]:
  No default Proper Dih. types


ERROR 1547 [file 4NS_up.itp, line 5635]:
  No default Proper Dih. types


ERROR 1548 [file 4NS_up.itp, line 5636]:
  No default Proper Dih. types


ERROR 1549 [file 4NS_up.itp, line 5637]:
  No default Proper Dih. types


ERROR 1550 [file 4NS_up.itp, line 5638]:
  No default Proper Dih. types


Excluding 3 bonded neighbours molecule type 'GO1'

Excluding 3 bonded neighbours molecule type 'GO2'

Excluding 1 bonded neighbours molecule type 'NA'

Excluding 2 bonded neighbours molecule type 'SOL'

NOTE 1 [file 4NS_water.top, line 26]:
  System has non-zero total charge: 0.303601
  Total charge should normally be an integer. See
  http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
  for discussion on how close it should be to an integer.




There was 1 NOTE

-------------------------------------------------------
Program:     gmx grompp, version 2023.1
Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2198)

Fatal error:
There were 1550 errors in input file(s)

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

以上是其中一部分内容，我想询问一下出现这种情况的原因是什么应该如何解决
（以附上我产生的itp文件和top文件)

灵芝5

老师你好，我用gromacs跑模拟，用的charmm36-jul2022.ff力场，也遇到了这种报错，蛋白的itp、总top和力场文件上传到附件了。
ERROR 1 [file topol_Protein_chain_A.itp, line 58911]:
  No default Proper Dih. types

我看了报错的二面角是蛋白质中1号苯丙氨酸和2号脯氨酸之间的二面角。它们都是常见的氨基酸，力场中应该有这个二面角参数呀？但是报错了。

wanzongliang

我明白了谢谢sob老师

sobereva

整个拓扑文件完整展开后，没有任何地方定义了提示里对应的二面角项的参数所致。
搞清楚gromacs确定成键相关参数的机制，该补什么参数补什么
参考北京科音分子动力学与GROMACS培训班（http://www.keinsci.com/workshop/KGMX_content.html）的ppt：





此外，System has non-zero total charge: 0.303601的提示也不能无视。仔细看ppt：