[gmx-users] rigid carbon nanotube

Justin A. Lemkul jalemkul at vt.edu
Mon Jan 9 17:08:52 CET 2012

niaz poorgholami wrote:
> Dear All
> I would be pleased if anyone could tell me how to kept a carbon nantube
> rigid throughout the simulations ?

I suppose it depends on your definition of "rigid."  If you want bonds to be 
kept rigid, use constraints.  If you don't want the CNT to move, then use 
position restraints to keep its position (mostly) immobile.

Other types of angle and dihedral restraints are explained in the manual and on 
the Gromacs website.



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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