QuantumATK => Scripts, Tutorials and Applications => Topic started by: asd.2007mail@gmail.com on October 3, 2016, 08:17
Title: How to make LAMMPS scripts in VNL Builder
Post by: asd.2007mail@gmail.com on October 3, 2016, 08:17
Is it possible to make LAMMPS scripts in VNL Builder?
Title: Re: How to make LAMMPS scripts in VNL Builder
Post by: Julian Schneider 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.
Title: Re: How to make LAMMPS scripts in VNL Builder
Post by: Jin You Lu 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
Title: Re: How to make LAMMPS scripts in VNL Builder
Post by: Anders Blom 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)