lammps/src/USER-NETCDF

USER-NETCDF
============

This package provides the netcf and netcdf/mpiio dump styles.
See the doc page for dump nc or dump nc/mpiio command for how to use them.
Compiling these dump styles requires having the netCDF library installed
on your system. See lib/netcdf/README for additional details.

PACKAGE DESCRIPTION
-------------------

This is a LAMMPS (http://lammps.sandia.gov/) dump style for output into a NetCDF
database. The database format follows the AMBER NetCDF trajectory convention
(http://ambermd.org/netcdf/nctraj.xhtml), but includes extensions to this
convention. These extension are:
* A variable "cell_origin" (of dimension "frame", "cell_spatial") that contains
  the bottom left corner of the simulation cell.
* Any number of additional variables corresponding to per atom scalar, vector
  or tensor quantities available within LAMMPS. Tensor quantities are written in
  Voigt notation. An additional dimension "Voigt" of length 6 is created for
  this purpose.
* Possibility to output to an HDF5 database.

NetCDF files can be directly visualized with the following tools:
* Ovito (http://www.ovito.org/). Ovito supports the AMBER convention and all of
  the above extensions.
* VMD (http://www.ks.uiuc.edu/Research/vmd/).
* AtomEye (http://www.libatoms.org/). The libAtoms version of AtomEye contains
  a NetCDF reader that is not present in the standard distribution of AtomEye.

The person who created these files is Lars Pastewka at
Karlsruhe Institute of Technology (lars.pastewka@kit.edu).
Contact him directly if you have questions.

Lars Pastewka
Institute for Applied Materials (IAM)
Karlsruhe Institute of Technology (KIT)
Kaiserstrasse 12, 76131 Karlsruhe
e-mail: lars.pastewka@kit.edu