[gmx-users] duplicate angle index- angle restraint

[Justin Lemkul]

On 4/12/20 7:40 AM, Sadaf Rani wrote:
> Dear Justin
>   As per table 5.14 in manual, For angle restraints it selects
>
> [image: image.png]
> Also in manual under heading *Angle restraints*, it is mentioned that these
> are used to restrain the angle between two pairs of particles or between
> one pair of particles and the 𝑧-axis.
> Could you please correct me in setting this?

I've never used angle restraints, but clearly grompp is not expecting 4 
atoms, as its error message clearly states. It is expecting to read 3 
atoms, like a conventional angle.

Either there is a bug in the code or a bad description in the manual; 
you'll need to look into which that is and please submit a bug report 
via https://gitlab.com/gromacs

-Justin

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Justin A. Lemkul, Ph.D.
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