Dear Jason & Bill,
Thanks heaps for the advice.
Best regards,
Li Zhe
________________________________________
From: Jason Swails <jason.swails.gmail.com>
Sent: Tuesday, 15 December, 2015 1:05 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Time Step
On Mon, Dec 14, 2015 at 2:01 AM, Wong Li Zhe <Wong.LiZhe.student.imu.edu.my>
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?
>
No.
100,000 steps * 0.001 ps/step = 100.0
ps per run. 20 of those simulations will give you 2000 ps = 2 ns.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Dec 14 2015 - 16:30:03 PST
