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

[Mark Abraham]

Hi,

The CHARMM software implements UB with two separate bond and angle
components, which you probably have to find and to insert here, to suit the
way GROMACS implements the interaction in a self-contained way.

Mark

On Wed, Dec 20, 2017, 10:36 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.
>
> -Justin
>
> --
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>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
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