Hi,
It's OK to change the nstlim and dt settings when the SHAKE is turned on.
On 23 August 2016 at 13:00, Wong Li Zhe <Wong.LiZhe.student.imu.edu.my>
wrote:
> Dear AMBER users,
>
>
> Just a quick question.
>
> I would like to reduce the nstlim from 100,000 to 5,000; dt from 0.001 to
> 0.002,
>
> to give 10ps/run.
>
> I have done about 1000 runs previously which in totals give 100,000 ps
> (1000 runs*100ps/run).
>
> If I were to change the nstlim and dt now, I wonder would it still make
> sense? As the total simulation time will change (1000 runs*10ps/run) =
> 10,000 ps and the trend will no longer be consistent.
>
> Or is it something that I shouldn't be concern about?
>
>
> Best regards,
>
> Li Zhe
>
>
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Received on Wed Aug 24 2016 - 05:00:02 PDT
