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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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