[gmx-users] constraining multiple types of bonds

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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