[gmx-users] Fwd: regarding dihedral restraints

[Sadaf Rani]

Dear Gromacs users
I am restraining three dihedral angles between atoms of two
different residues. when I measure it using the following command:-

gmx angle -type dihedral -f md_prod.xtc -n dihedral.ndx -ov group.xvg -of
trans.xvg

I am getting one of my dihedrals graphs as mentioned in the link.
https://www.dropbox.com/sh/1ff45is9412dld4/AACDXjV0T47P01RgCJ1Baccca?dl=0
My dihedral angles have a multiplicity of 1 as mentioned below:-
[ dihedral_restraints ]
;   ai    aj    ak    al   type   phiA     dphiA    fcA     phiB    dphiB
  fcB
    72    74    31    33   1     146.72     0.0     0   146.72     0.0
41.840
    75    74 31    27   1     173.10     0.0     0   173.10     0.0   41.840
    75    74 31    25   1     158.21     0.0     0   158.21     0.0   41.840

 However, in gromacs manual, I read this:-


*Counting transitions only works for dihedrals with multiplicity 3*
Am I doing something wrong?  How should I measure dihedral restraint over
time?

Thanks.

Sadaf