[gmx-users] Measuring bond distances, angles and dihedrals

[Justin Lemkul]

On 4/17/20 9:19 AM, Smith, Micholas D. wrote:
> Gmx chi I believe gives the dihedral information. Distances can be obtained from gmx mindist

More generally, gmx angle or gangle are for angles and dihedrals (and 
gangle can calculate angles between planes and/or vectors as may be 
required here), gmx distance or gmx pairdist for bond lengths.

-Justin

> -Micholas
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Yu Du
> Sent: Friday, April 17, 2020 5:32 AM
> To: gmx-users at gromacs.org
> Subject: [EXTERNAL] Re: [gmx-users] Measuring bond distances, angles and dihedrals
>
> Hi Robert,
>
> Yes, I always use VMD Tcl scripts to analyse trajectories after MD simulation. The bond distances and angles between atom cluster centroids can definitely be extracted by VMD.  But I don't know how to extract them using GROMACS. If your project is not so urgent, VMD is your choice. It is fairly flexible and can almost satisfy all your requirements.
>
> Cheers,
> Yu

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Justin A. Lemkul, Ph.D.
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