Commit 63245c9c authored by Paul Erhart's avatar Paul Erhart

DOC: updated README file

parent 3fd2903e
dynasor
=======
[dynasor](http://dynasor.materialsmodeling.org/) is a simple tool for
`dynasor <http://dynasor.materialsmodeling.org/>`_ is a simple tool for
calculating total and partial dynamical structure factors as well as current
correlation functions from molecular dynamics
(MD) simulations. The main input consists of a trajectory output from
a MD simulation, i.e., a file containing snapshots of the particle
coordinates and optionally velocities that correspond to
consecutive, equally spaced points in (simulation) time.
correlation functions from molecular dynamics (MD) simulations. The main input
consists of a trajectory output from a MD simulation, i.e., a file containing
snapshots of the particle coordinates and optionally velocities that correspond
to consecutive, equally spaced points in (simulation) time.
dynasor can by itself read and parse standard `lammpsdump`-style
trajectories. If `libgmx` (a library in the gromacs package) is
available, dynasor can use it to read gromacs `xtc`-files. If VMD is
available, dynasor can use VMD's molfileplugin to read other formats
(with some limitations) as well.
dynasor can by itself read and parse standard ``lammpsdump``-style
trajectories. If ``libgmx`` (a library in the gromacs package) is available,
dynasor can use it to read gromacs ``xtc``-files. If VMD is available, dynasor
can use VMD's molfileplugin to read other formats (with some limitations) as
well.
dynasor is controlled via command line options, provided at command
invocation. Output can be written in the form of standard
matlab/octave-stype .m-files and/or python pickle-files.
dynasor is controlled via command line options, provided at command invocation.
Output can be written in the form of standard matlab/octave-stype `m`-files
and/or python pickle-files.
Documentation
-------------
A full documentation is provided
[here](http://dynasor.materialsmodeling.org/userguide).
A full documentation is provided `here
<http://dynasor.materialsmodeling.org/userguide>`_.
Requirements
------------
Python 2.6/2.7, numpy, and a C99-complient C-compiler.
Python 3.5+, numpy, and a C99-complient C-compiler.
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