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

[RAHUL SURESH]

On Wed, 20 Dec 2017 at 5:06 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.


Dear Justin

But the parameter obtained from ffTK have only two. What could be done.?

>
>
> -Justin
>
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*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*