[gmx-users] Umbrella Sampling - NPT

Justin A. Lemkul jalemkul at vt.edu
Mon Mar 5 14:13:00 CET 2012

Steven Neumann wrote:
> Dear Justin,
> I am wondering whether in NPT simulations before umbrella sampling in 
> each window the option:
> continuation = yes should be set to continuation = no as you provided 
> 1st option.

The starting structures were the product of simulations that were previously 
conducted using constraints, so in that case, the distinction between the two is 
probably irrelevant.  You should do whatever makes the most physical sense in 
your case.



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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