How to make LAMMPS scripts in VNL Builder

[asd.2007mail@gmail.com]

Is it possible to make LAMMPS scripts in VNL Builder?

[Julian Schneider]

You can prepare lammps .data files for lammps styles that do not use charges, molecules or bonds, by using the export option of the configuration.
You need to set up the lammps control file (.in file) yourself.

[Jin You Lu]

After the calculation of Lammps, i can get a trajectory file.
The trajectory file can be imported into movie tool to visualize it.
(although there are difference between original ATK-generated trajectory file)
But can i save this file as a new trajectory file, which follows ATK format.

Thanks

[Anders Blom]

It's not readily available in VNL, but it's easy to do in a Python script:

Code: python

from AddOns.LAMMPSPlugins.Filters.LAMMPSReader import LAMMPSReader
r = LAMMPSReader()
md_trajectory = r.getTrajectory("myfile.lammps")
nlsave("lammps_trajectory.nc", md_trajectory)