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

[Mark Abraham]

Hi,

Please read my answer.

Mark

On Wed, Dec 20, 2017, 3:43 PM RAHUL SURESH <drrahulsuresh at gmail.com> wrote:

> 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
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Assistant Professor
> > Virginia Tech Department of Biochemistry
> >
> > 303 Engel Hall
> > 340 West Campus Dr.
> > Blacksburg, VA 24061
> >
> > jalemkul at vt.edu | (540) 231-3129
> > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
> >
> > ==================================================
> >
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> --
> *Regards,*
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
> *Coimbatore*
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