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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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