[gmx-users] sufficient time for simulation

[Justin Lemkul]

On Thu, Nov 21, 2013 at 1:55 PM, Ehsan Sadeghi <esa38 at sfu.ca> wrote:

> Thanks Justin. Do you know any good reference to give me an idea about the
> simulation time based on my parameters of interest?
>
>
If you're looking for a review or something, I doubt it exists, but if
anyone knows of anything, hopefully they will speak up.  Like I said, the
time required depends on what you're dealing with.  Side chain rotations
are fast (fs - ps), domain motions are slow (us - ms), lipid dynamics fall
in between, etc.  Consult the literature for similar systems to yours and
see what others do, and think about the biology/chemistry/physics inherent
to your system.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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