[gmx-users] dihedral angle restraints

[Justin A. Lemkul]

Sandeep Pal wrote:
> 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.
>  

The lines posted above should work.  The options for dihre are either "yes" or 
"no" under 4.0.x, although this information does not appear anywhere in the 
manual (online or print).  I checked out an mdout.mdp file to find it.

-Justin

> Please help me regarding this.
>  
> Thanks
> Sandeep
>  
>  
>   
> 
> 
> 
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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