Unable to use MDAnalysis on my LAMMPS datafile and coordinate dump file #4715
wisecashew
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With your example files, I can read everything u = mda.Universe("pnipam_tip4p-ice-water.data", "example.lammpstrj", format="LAMMPSDUMP") without having to give In [23]: u.atoms.bonds
Out[23]: <TopologyGroup containing 40571 bonds>
In [24]: u.trajectory
Out[24]: <DumpReader example.lammpstrj with 1 frames of 60572 atoms> |
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I am running a single polymer chain in water simulation. I am trying to create the Universe object for my simulation. My datafile is "pnipam_tip4p-ice-water.data" and my trajectory file is "coords.lammpstrj". It is a standard LAMMPS dump file with "atom" style format.
dump crds all atom 10000 coords.lammpstrj
.I am trying to create the Universe object the following way:
However, I get the output/error:
How can I resolve this issue? Why isn't the Universe object holding all the bonds? I would appreciate any advice you have for me!
I have attached my data file (pnipam_tip4p-ice-water.data.txt) and a timestep (example.lammpstrj.txt) in this message. The .txt extension has been added to make sure such a file can be pasted on this forum.
example.lammpstrj.txt
pnipam_tip4p-ice-water.data.txt
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