NetCDF in libAtoms
libAtoms now has support for the NetCDF binary file format for outputing trajectories. This is a flexible binary file format designed for scientific array data, with lots of metadata describing variables, dimensions, units etc. We use a superset of the AMBER conventions, so that the resulting trajectory file can be read directly by VMD. An important distinction from our old XYZ format is the names of some properties:
libAtoms name |
NetCDF name |
pos |
coordinates |
velo |
velocities |
This mapping is handled automatically by libAtoms but if you access the data directly you'll need to be aware of it.