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

[Mark Abraham]

Hi,

Sorry I don't know how any of these non-GROMACS tools work, or even whether
they actually generate Urey Bradley interactions that have all the terms. I
suggest you spend some time with the documentation.

Mark

On Wed, Dec 20, 2017, 5:15 PM RAHUL SURESH <drrahulsuresh at gmail.com> wrote:

> 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*
> --
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