Hi,
well, there have been many responses so far, some of them serious...
Still, to give my two cents: You should rephrase the question into a
statement. When you write up your manuscript, think about adding that you
are confident that the results presented from a simulation of length X are
sufficiently converged, because...
...and then it depends on what you want to say, e.g. because multiple
transitions along a reaction coordinate that you study have been observed,
because the correlation time of whatever property you look at is much
smaller than X, because you get good agreement to experiment, etc. The
last one may not be such a good justification, but is seen in papers often
enough.
Kind Regards,,
Thomas
On Thu, July 5, 2012 10:25 pm, Dr. Vitaly V. G. Chaban wrote:
> and whether the simulation is equilibrium dynamics, but we go flooding...
>
> Good journals do not like to accept applicable simulation studies
> based on less than 10 ns trajectories, this is a purely practical
> advice/observation.
>
> Vitaly
>
>
> On Thu, Jul 5, 2012 at 10:06 PM, Ganesh Kamath <gkamath9173.gmail.com>
> wrote:
>> Depends on what you are trying to simulate ......
>>
>> On Jul 5, 2012 8:56 PM, "Dr. Vitaly V. G. Chaban" <vvchaban.gmail.com>
>> wrote:
>>>
>>> >
>>> > Dear Sir/Madam,
>>> > What is the typical simulation time to get a reasonable and data for
>>> > publications use?
>>> > Best regards,
>>> > Catherine
>>>
>>> Catherine -
>>>
>>> Not any femtosecond more after ergodicity is achieved.
>>>
>>>
>>> Dr. Vitaly V. Chaban, 430 Hutchison Hall
>>> Dept. Chemistry, University of Rochester
>>> 120 Trustee Road, Rochester, NY 14627-0216
>>> THE UNITED STATES OF AMERICA
>>>
>
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>
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Fri Jul 06 2012 - 03:00:02 PDT
