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

wuxiao 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.



Chaofu Wu



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090701/8e4e3199/attachment.html>

More information about the gromacs.org_gmx-users mailing list