[gmx-users] phi/psi

Justin A. Lemkul jalemkul at vt.edu
Tue Jan 6 19:31:37 CET 2009

jayant james wrote:
> Hi !
> I am using the gromos 96 force field to simulate a protein. Is there an 
> option that which I can turn on during a MD run that would constrain 
> side chain motion to within the ramachandran phi/psi values? In insight 
> II there is a switch that a user needs to click and it takes care of the 
> issue. Is there some thing like this in GMX which I can specify in the 
> *.mdp file?

You can probably accomplish it with dihedral restraints, which are part of the 


> Thanks
> Jayant James
> -- 
> Jayasundar Jayant James
> www.chick.com/reading/tracts/0096/0096_01.asp 
> <http://www.chick.com/reading/tracts/0096/0096_01.asp>)
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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