[gmx-users] How to avoid generating wrong dihedrals?

[wuxiao]

Dear gmx users,

  I try to generate gro and top files using pdb2gmx, and this procedure finishs without any error. However, when I run grompp from these files, many errors are encountered such as: 

  ......

  ERROR 124 [file g04.top, line 20027]

  No default Ryckaert-Bell. types

  ......

  I gusess it is dihedrals that cause these errors. So I look for the line 20027 in the file g04.top. only to find that these dihedrals are C-N-H-H, obviously wrong. How to avoid these errors? Could you give me some help to cope with them? Thank you for attention.

 

Sincerely,

Chaofu Wu

 

 

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