There is an easy (but not very well-optimized) way. You can use pytraj
import pytraj as pt
traj = pt.load('my.nc', top='my.parm')
for i in range(1, 51):
atom_mask = '.' + str(i)
print(atom_mask)
traj[atom_mask].save(str(i) + '.nc')
Hai
On Mon, Jan 9, 2017 at 5:22 AM, The Cromicus Productions <
thecromicusproductions.gmail.com> wrote:
> Hi everyone,
>
> This may be an easy question. Say I simulate a molecule that consists on 50
> atoms and get a mdcrd file. Is there an easy way to get the trajectory of
> each one of the atoms and get 50 files?
> I'm currently using a python code I did myself (which is kind of slow) and
> would like to optimize this step.
>
> Thanks a lot,
>
> Sebastian
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Received on Mon Jan 09 2017 - 06:30:04 PST
