On 2/19/13 10:07 AM, Sainitin Donakonda wrote:
Hi all,
I want simulate my protein ligand complex for 20 nanoseconds..(final
production run)
So i set up NVT and NPT equlibrations for 200 ps each..
Can anyone tell me is this correct ? to setup 200 ps prior to 20 ns MD
production?
There is no universal answer to this question. Equilibration is done when it is
done. Measure the observables of interest and if they have converged, then the
equilibration protocol was sufficient.
-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
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