[gmx-users] on the Umbrella Sampling tutorial

Justin A. Lemkul jalemkul at vt.edu
Tue Apr 3 12:59:57 CEST 2012

Acoot Brett wrote:
> Dear All,
> For the on-line Umbrella Sampling tutorial 
> "http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/04_EM_equil.html" 
> of *Justin Lemkul*, will you pleasse tell me for the equilibration where 
> there is no NVT equilibration?

It wasn't necessary.  The system is quite robust and my experience has indicated 
that NPT equilibration was sufficient.



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


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