[gmx-users] No default Proper Dih. types
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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