[gmx-users] Pulling ion - US

[Justin Lemkul]

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

-- 
========================================

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

========================================