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 - 07:00:03 PST
