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

[RAHUL SURESH]

Sorry Mark, I failed to note that.

I am afraid that I don't know what that are those components and how and
where to find it. If you are actually meaning about "ub0 kub"  components,
how could i find the value for it. In case of swiss param generated itp
file, these components appear to be 0. Any help here please?


On Wed, Dec 20, 2017 at 10:19 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

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