[gmx-users] no default dihedrals types

[David]

On Mon, 2002-12-23 at 04:03, nanyu101 wrote:
> Dear all gmx-users,
>   I have created my own ffG43a1.rtp and ffG43a1bon.itp files,but every time I run the system.Gromacs told me there are no default dihedrals' types when I run grompp.
> 
> WARNING 2 [file "hb.top", line 196]:
>   No default Proper Dih. types, using zeroes
> WARNING 3 [file "hb.top", line 204]:
>   No default Proper Dih. types, using zeroes
> WARNING 4 [file "hb.top", line 212]:
>   No default Proper Dih. types, using zeroes
> WARNING 5 [file "hb.top", line 220]:
>   No default Proper Dih. types, using zeroes
> WARNING 6 [file "hb.top", line 228]:
>   No default Proper Dih. types, using zeroes
> 
> 
> I have added the dihedral type in ffG43a1bon.itp file as gd_22 and gd_23.I suppose my faults is here, if so,how can I define this dihedrals' types in my system?If not,what's the reason?
> 
Either it is not using your files (check output) or the format is
incorrect (wrong atomtypes?) For dihedrals along atoms i-j-k-l you need
to specify aomtypes j and k

> Thanks for your kind assistant.
> 
> Best wishes,
> XInahui Wu
> ______________________________________
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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