Hi,
You're using the 'multidihedral' command here. Use 'dihedralrms' instead.
Also, I recommend doing the calculation on only 10 or so input frames
until you're certain you're calculating what you want.
It will probably be useful to read the manual entry for 'dihedralrms' as well.
Good luck!
-Dan
On Wed, Sep 17, 2025 at 5:24 PM Debarati DasGupta via AMBER
<amber.ambermd.org> wrote:
>
> Hi all,
>
> I am unclear on this still but how do I get the dihedralrms to work?
>
> My ligand is residue no 43
>
> This run generates no rmsd data
>
> https://amberhub.chpc.utah.edu/dihrms/
>
>
>
> parm stripped.prmtop
> trajin md.nc 1 last
> center mass origin :1-43
> image origin center :1-43
>
> multidihedral resrange :43 dihtype Dihedral1:C25:O4:C22:C23 out dihedral1.out
> multidihedral resrange :43 dihtype Dihedral2:C21:O3:C20:C19 out dihedral2.out
> multidihedral resrange :43 dihtype Dihedral3:C18:C17:N3:C16 out dihedral3.out
> multidihedral resrange :43 dihtype Dihedral4:S2:C16:N3:C17 out dihedral4.out
> multidihedral resrange :43 dihtype Dihedral5:N2:C9:C8:C3 out dihedral5.out
> multidihedral resrange :43 dihtype Dihedral6:S1:C9:C8:C16 out dihedral6.out
> multidihedral resrange :43 dihtype Dihedral7:C24:C18:C17:O2 out dihedral7.out
> multidihedral resrange :43 dihtype Dihedral8:C7:C6:N1:C1 out dihedral8.out
> multidihedral resrange :43 dihtype Dihedral9:C5:N1:C6:O1 out dihedral9.out
> multidihedral resrange :43 dihtype Dihedral10:C16:N3:C17:O2 out dihedral10.out
>
> go
> quit
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Received on Thu Sep 25 2025 - 06:00:04 PDT
