[gmx-users] constraining multiple types of bonds

Justin Lemkul jalemkul at vt.edu
Sun Nov 11 04:29:21 CET 2012

On 11/10/12 10:27 PM, tarak karmakar wrote:
> Thanks Justin
> If I want to constrain all the bonds in the substrate molecule present
> inside the enzyme cavity then along with SHAKE what I need to use ?

Set "constraints = none" in the .mdp file and add an explicit [constraints] 
section in the ligand topology.



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


More information about the gromacs.org_gmx-users mailing list