Author Topic: How to make LAMMPS scripts in VNL Builder  (Read 1756 times)

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Offline asd.2007mail@gmail.com

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How to make LAMMPS scripts in VNL Builder
« on: October 3, 2016, 08:17 »

Is it possible to make LAMMPS scripts in VNL Builder?

Offline Julian Schneider

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Re: How to make LAMMPS scripts in VNL Builder
« Reply #1 on: October 3, 2016, 13:15 »
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.

Offline Jin You Lu

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Re: How to make LAMMPS scripts in VNL Builder
« Reply #2 on: November 6, 2016, 14:54 »
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

Offline Anders Blom

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Re: How to make LAMMPS scripts in VNL Builder
« Reply #3 on: November 7, 2016, 02:28 »
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)