Hi,
100 ns is common these days.
But what I recommend here is, run your MD in parts instead of one single run.
Here you can break 100 ns into 10 runs of 10 ns each or 20 runs of 5 ns each.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: 17 September 2017 00:01
To: AMBER Mailing List
Subject: Re: [AMBER] simulation time
Thanks Elvis. Is this normal practice in MD to run the simulation for
50000000 steps?
Regards
On Sat, Sep 16, 2017 at 2:14 PM, Elvis Martis <elvis.martis.bcp.edu.in>
wrote:
> HI
> all the time scales in the input file are mentioned in ps.
> For instance dt = 0.002 means 2fs time step.
> if you want to know the time simulation, then time (ps) = nstlim * dt.
> for 100 ns = 100000 ps with dt = 0.002 ps your nstlim must be 50000000.
>
> Best Regards
> Elvis Martis
> Mumbai, INDIA.
>
> ________________________________________
> From: Rana Rehan Khalid <rrkhalid.umich.edu>
> Sent: 16 September 2017 22:22
> To: AMBER Mailing List
> Subject: [AMBER] simulation time
>
> Hi Everybody
>
> If I want to run the simulation in amber for 100ns what would be the values
> of these flags. Actually i am confused between pico and nano.
>
> nstlim=50000,
> dt=0.002, this is for 100ps duration time.
>
> nstlim=?? for 50 nenosec
>
> Regards
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Received on Sat Sep 16 2017 - 12:00:04 PDT
