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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--
========================================
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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