[gmx-users] Re: Gromacs Query.

[Justin A. Lemkul]

Please keep all Gromacs-related correspondence on the gmx-users list.  I am not 
a private help service.  I am CC'ing this message to the list and would ask that 
all further discussion take place there.

Your topology specifies dihedrals that do not exist under the desired force 
field (whatever it is).  You should identify which dihedrals these are (based on 
the line numbers given in the error message) and determine if suitable 
parameters exist in another force field, which you then might consider using. 
Otherwise, you have to develop the parameters yourself, which is no easy task.

-Justin

HARESH AJANI wrote:
> Respected Sir, I have small query related to Gromacs. I have run 
> topolbuild successfully and they generate topology file. But, I am 
> facing this query in Gromacs. I have ran topolbuild for my ligand and 
> generate topology file and .gro file. When I run grompp, I got this 
> error " No default Proper Dih. types", how should I figure it out? 
> "ERROR 0 [file "topol.top", line 26]: No default Proper Dih. types ERROR 
> 0 [file "topol.top", line 27]: No default Proper Dih. types ERROR 0 
> [file "topol.top", line 66]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 67]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 106]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 107]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 146]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 147]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 186]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 187]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 226]: No default Proper Dih. types ERROR 0 [file 
> "topol.top", line 227]: No default Proper Dih. types Please help me out 
> in this issue.Thanks in advance.......................

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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