[gmx-users] grompp error

[Justin A. Lemkul]

trevor brown wrote:
> Dear users,
> I have the following error with grompp before minimization.
> I defined opls_996 for C atom by myself.

How did you define it?  Whatever you did wasn't sufficient.

> Any suggetions to solve it?

With respect to the rest, I already replied about those:

http://lists.gromacs.org/pipermail/gmx-users/2011-January/057685.html

-Justin

>  
> best
> trevor 
>  
>  
> WARNING 1 [file ffbonded.itp, line 2703]:
>   Overriding Bond parameters.
>   old: 0.151 292880 0.151 292880
>   new: C  C 1   0.14210    478900
> 
> ERROR 1 [file ffbonded.itp, line 2709]:
>   Not enough parameters
> Generated 332520 of the 332520 non-bonded parameter combinations
> Generating 1-4 interactions: fudge = 0.5
> Generated 332520 of the 332520 1-4 parameter combinations
> -------------------------------------------------------
> Program grompp, VERSION 4.5.3
> Source code file: toppush.c, line: 1166
> Fatal error:
> Atomtype opls_996 not found
> 

-- 
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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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