[gmx-users] Grompp error : Incorrect number of parameters
Justin Lemkul
jalemkul at vt.edu
Wed Dec 20 00:36:39 CET 2017
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.
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Virginia Tech Department of Biochemistry
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