Thanks Kenneth,
yes that's my question too. Being a big file, it could take days to load it
40000 times! My other plan would be to split it in smaller files, and then
split them and so on..but this would be very annoying.
Elisa
On Thu, Jan 26, 2017 at 3:50 PM, Kenneth Huang <kennethneltharion.gmail.com>
wrote:
> Hi,
>
> The best way I've found to split by every frame is to loop it through a
> shell script that ticks up after every frame, which at least automates the
> process and saves you from having to making a trajin for every 40000
> frames, so something like-
>
> firstframe=1
> lastframe=40000
>
> while [ $firstframe -le $lastframe ]; do
>
> cat >analysis.ptraj<<EOF
> parm *.prmtop
> trajin *.nc $firstframe $firstframe 1
> trajout snapshot_$firstframe.pdb
> EOF
>
> let firstframe=firstframe+1
>
> done
>
> I'd also be curious if there's a faster way that doesn't require reloading
> the trajectory every single time, though.
>
> Best,
>
> Kenneth
>
> On Thu, Jan 26, 2017 at 9:35 AM, Elisa Pieri <elisa.pieri90.gmail.com>
> wrote:
>
> > Hello,
> >
> > how can I split a .nc file into single frames? My nc file has 40000
> frames
> > and is 4.2 Gb, I think that using a strategy like "trajin mdcrd 1 4000 1
> ;
> > trajout mdcrd_chunk_" would be reeeeeally long. Anything faster?
> >
> > Thanks!
> > Elisa
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Received on Thu Jan 26 2017 - 07:30:02 PST
