[gmx-users] Grompp error : Incorrect number of parameters

[Justin Lemkul]

On 12/19/17 11:14 AM, RAHUL SURESH wrote:
> Dear all
>
> For grompp em.mdp I get an error
>
> ERROR 1 [file THC.itp, line 89]:
>    Incorrect number of parameters - found 2, expected 4 or 8 for U-B.
>
> My itp file as follows
>
> [ angles ]
>
> 1   2   29   5    79.178   109.588     *{Line 89}*
> 1   2   3     5    32.192   112.817
> 2   3   31   5    51.424   109.189
>
>  From the manual chapter 5, function of U-B is 5. And it works fine for
> function type 2 and 8.
>
> Any thing better could be done?

As the error tells you, the U-B functional form requires at least 4 
parameters; look at its functional form. See Table 5.5.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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