I learned how to create an initial data file for LAMMPS using VMD, So I can get all the position and bonding information.

My question is:

I have a LAMMPS initial data file which only has the positions of CNT atoms in it. I want to load that same CNT file to VMD and create another initial input file in which the positions are the same as my own file but I also have the bond and angle information. Is that possible?

How to load an initial LAMMPS data file into VMD? how to see the molecule?

Thank you so much for your help

  • $\begingroup$ Since nobody has answered, I'll provide you with some assistance. However I do not use VMD, so cannot give an answer immediately. However if you can provide me with a sample of the file that needs to be opened in VMD, I'll try and get back to you. $\endgroup$
    – PBH
    Mar 5, 2022 at 3:30

1 Answer 1


Topotools plugins does provide you a method to read LAMMPS native data files. See the documentation for detailed usage.

For instance, if the file data.CNT contains information of atom positions, bonds, angles, dihedrals, etc, after running vmd, run this command:

topo readlammpsdata data.CNT

This is also great for debugging purposes: to make sure the fixed force field topology is compatible with the molecular/crystal graph.


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