[gmx-users] positional restraint

Justin A. Lemkul jalemkul at vt.edu
Sat Oct 24 00:11:13 CEST 2009

krishnakumar wrote:
> Hi,
> I was wondering if it would be possible to apply positional restraint to 
> an atom w.r.t an arbitrary coordinate.
> Say for eg. I want to constrain the distance between an atom and the 
> origin(0,0,0) during MD.
> Is it possible to  do that in GROMACS.

I don't believe there is a way to implement an absolute restraint, nor do I 
immediately see why it would be meaningful.  You could, however, build your 
system so the atom of interest is placed appropriately and simply use position 
restraints on it.


> Thanks
> Krishna
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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