[gmx-users] Constraints for md simulations of carbohydrates

Justin A. Lemkul jalemkul at vt.edu
Sun Jan 3 13:15:50 CET 2010

Neha Bharat Gajaria wrote:
> Dear List,
> I want to study the ring puckering of carbohydrates. Is it recommended 
> to use hydrogen-bond constraints or i simply put none in constraints 
> section in the md.mdp file?

That depends on the time step you want to use.  Refer to the LINCS references 
provided in the manual.


> Many thanks,
> Regards,
> Neha Gandhi Gajaria,
> School of Biomedical Sciences,
> Curtin University of Technology,
> GPO Box U1987 Perth,
> Western Australia 6845


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


More information about the gromacs.org_gmx-users mailing list