[gmx-users] Error with "grompp"

[Justin Lemkul]

On 10/4/12 12:13 PM, Elie M wrote:
>
> Thanks a lot. I have sorted out the error that occured in the ffoplsaabon.itp; I have commented ";" one line which was given the first two errors. Now the only errors remaining are the bonds, angles and some others. How to correct these?
> For example one of them is (the error occuring at line 118 which is no different from others).
>   111  [ bonds ]   112  ;  ai    aj funct            c0            c1            c2            c3   113      1     2     1   114      1     5     1   115      1    47     1   116      2     3     1   117      2    48     1   118      3     4     1
>   How can the source of error be known and corrected?

The error message means that no suitable parameters exist in the force field for 
the bond that occurs between those atoms.  You either need to parameterize the 
problematic bond(s) yourself or obtain parameters from some other reliable source.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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