One chooses timestep based on temperature, roughly speaking - the
faster atoms move, the more often you need to see what they are up to in
order to avoid unrealistic situations that the force field was not
designed for. And the shorter the timestep, the more accurate the
numbers that result, the most accurate being no result when the computer
takes forever :-)
dt * nstlim = simulation time
I'll leave the rest of the math to you.
Bill
On 12/13/15 11:01 PM, Wong Li Zhe wrote:
> Dear all,
>
>
> Was looking thru the AMBER tutorial and unsure about how should I my way round with calculating the time step.
>
> Could anyone enlighten me on that?
>
> Understand that 1 ns = 1000 ps
>
> If I were to set nstlim = 100,000 and dt = 0.001.
>
> So my initial starting time point would be 0 ps, and after a total of 20 runs, it would be 11 ns?
>
> Am I on the right track?
>
>
> Thank you.
>
>
> Best regards,
>
> Li Zhe
>
>
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Received on Sun Dec 13 2015 - 23:30:05 PST
