diff --git a/pygmx/__init__.py b/pygmx/__init__.py index 4d6eb54..58572b0 100644 --- a/pygmx/__init__.py +++ b/pygmx/__init__.py @@ -1,5 +1,8 @@ """ -Python wrapper for the gromacs library. +Python wrapper for the gromacs library for their file formats. + +Currently this supports xtc and tpr files within the `open` function. +Trajectories in trr format may be read with `.gromacs.reader.TRRReader`, which is experimental. """ import os @@ -18,7 +21,7 @@ FILE_EXTENSIONS = { def open(filename): - """Open a supported gromacs file with the appropiate reader.""" + """Open a supported gromacs file. Currently supported file formats: tpr, xtc.""" ext = filename.split('.')[-1] if ext in FILE_EXTENSIONS: if ext in ['xtc']: