[gmx-users] Restrict Terminal of protein?

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 21 12:47:13 CET 2007

Tsjerk Wassenaar wrote:
> Hi Qiang Zhong,
> You can use position_restraints or define distance_restraints (Chapter
> 5). But will you get meaningful results?

... by which Tsjerk refers (among other things) to the observation that 
the rest of the protein is much more than just a scaffold for this 
receptor to hang from. The electrostatic environment it creates is quite 
different from the solvent. You're unlikely to generate meaningful 
results without the scaffold there, or demonstrate that you've done so. 
Holding the scaffold fixed is another matter though...


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