[gmx-users] Pulling ion - US

Justin Lemkul jalemkul at vt.edu
Mon Dec 10 18:01:59 CET 2012

On 12/10/12 10:50 AM, Steven Neumann wrote:
> Would you also specify in each US window specific residue instead of
> the whole protein?

That really depends on whether the residue-ion distance reflects the desired 
reaction coordinate and if doing so is superior to using the protein-ion 
distance.  The chosen group(s) must define a suitable reaction coordinate for 
the process of interest.



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


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