[gmx-users] Repeating the simulation

[Jochen Hub]

Q. Y. HUAN wrote:
> Dear all gmx-users and developers,
> 
>  I have completed a simulation, and get all the results. Just asking you guys for your opinion whether I should repeat the simulation again 1 or 2 times in order to make sure the simulation results are valid for my work even thought I have equilibrate my system before running the production simulation or I just need to do it ONCE?

That depends very much on the observable that you measure and on the
amount of statistics you can extract from your single simulation. E.g.,
if you want to compute the RDF of water moleucles in a pure water
simulation, the single simulation is certainly enough. If you observed
some transition in a protein simulation only once in your simulation, it
is highly advisable to repeat the simulation a couple of times to make
sure that your observation is significant.

Best, Jochen


> 
> Thanks for any comments and suggestions. 
> 
> QIU YI HUAN
> DEPARTMENT OF CHEMISTRY,
> FACULTY OF SCIENCE,
> UNIVERSITY PUTRA MALAYSIA,
> MALAYSIA.
> 
> 
>       
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-- 
************************************************
Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312
************************************************