[gmx-users] positional restraint

[Justin A. Lemkul]

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.

-Justin

> Thanks
> Krishna
> 
> 
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-- 
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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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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