[gmx-users] about how to create angle.index with specific angles

[Justin Lemkul]

On 4/29/20 5:01 PM, lazaro monteserin wrote:
> Dear gromacs users,
>
> Is there any way to tell gmx mk_angndx to create the index file with
> dihedral angles from a (.tpr) for specific atom numbers (atom level, e.g 1,
> 2, 3) from my molecule?

mk_angndx is designed for distributions of similar angles (e.g. 
evaluating force field sampling). If you want to compute specific 
angles, use make_ndx or simply write the index groups by hand.

-Justin

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Justin A. Lemkul, Ph.D.
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