[gmx-users] dihedral angle restraints

[Sandeep Pal]

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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