Hello,
I am trying to use dihedral angle restraints. I have added
; Dihedral angle restraints: No, Simple or Ensemble
dihre = yes
dihre-fc = 100000
dihre-tau = 0
in my mdp file. My dihre.itp file looks like
[ dihedral_restraints ]
; ai aj ak al type label angle delta kfac pow
11 13 15 25 1 1 -65 0 1 2
13 15 25 27 1 2 -40 0 1 2
25 27 29 39 1 3 -65 0 1 2
27 29 39 41 1 4 -40 0 1 2
39 41 43 56 1 5 -65 0 1 2
,
I found out in gromacs4.0, I cannot use dihre = simple (in the mdp file).
I would like to know the right way to put dihedral constraints.
Please help me regarding this.
Thanks
Sandeep
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