[gmx-users] How to avoid generating wrong dihedrals?
xiaowu759 at hotmail.com
Wed Jul 1 02:04:24 CEST 2009
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.
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