[gmx-users] constraining multiple types of bonds
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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