[gmx-users] reproducibility of trajectory

[Qing Lv]

Thank you, Mark. Got it.

Qing


At 2015-08-19 17:32:22, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>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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