[gmx-users] No default Proper Dih. types

John Doe helstreak at hotmail.com
Tue Jul 29 17:18:06 CEST 2014


I'm attempting to simulate "polyethylene" using OPLS.  I'm using the files from:


I can process gencofig these files, however when I try to grompp, I get the error:

ERROR 1 [file topol.top, line 162]:
  No default Proper Dih. types

This error correlates to the dihedral "HC-CT-CT-CT", however, in the OPLS bonded parameters file, the dihedral is written out as "CT-CT-CT-HC", so I'm not sure why grompp is not processing this.  Does this dihedral need to be reversed?

If I have not included enough information, please let me know.

Thanks for the help.

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