[gmx-users] sufficient time for simulation

[Ehsan Sadeghi]

Thanks Justin. Do you know any good reference to give me an idea about the simulation time based on my parameters of interest?

Regards,
Ehsan
----- Original Message -----
From: "Justin Lemkul" <jalemkul at vt.edu>
To: "Discussion list for GROMACS users" <gromacs.org_gmx-users at maillist.sys.kth.se>
Sent: Thursday, November 21, 2013 10:49:36 AM
Subject: Re: [gmx-users] sufficient time for simulation

On Thu, Nov 21, 2013 at 1:46 PM, Ehsan Sadeghi <esa38 at sfu.ca> wrote:

> Hi gmx users,
>
> How long is enough for a simulation? How can I find a good estimation for
> the simulation time?
>
>
The only true answer to this question is "long enough to observe the
behavior of interest," and as a corollary, "enough to achieve
representative sampling of the state of interest."  It's hard to provide
any sort of practical guidance without knowing exactly what you are doing.
Some simulations require picoseconds; others require microseconds.

-Justin

-- 

==========================================

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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