[gmx-users] reproducibility of trajectory

[Mark Abraham]

Hi,

You've observed a single event. By itself that doesn't mean much of
anything. If you were in a car crash today, that doesn't mean you will be
in one every time you go on the road. But if you observe yourself in a car
crash every day, now you have evidence that you need driving lessons... If
you had a car crash once every hundred days, and reported only that single
day as evidence you need lessons... that'd be wrong on many levels.

Mark

On Wed, Aug 19, 2015 at 10:31 AM Qing Lv <lvqingjiejie at 163.com> wrote:

> Hi,
>
> I did a 200-ns MD for a protein and found an interesting conformation
> transition, and according to NMR study in literature, it is believed that
> 10 us ~ ms scale simulations are needed to get this conformation transition.
> However, when I tried to reproduce this conformation transition, I was not
> so lucky any more... I repeated 6 x 200ns trajectories but failed to
> reproduce, even I used the same seed number.
> Do you have any ideas on this? Is it sufficient to present this result in
> papers, since I just got 1 trajectory?
>
> Thanks,
> Qing
>
>
>
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