These are relatively old materials to be downloaded. More recent scripts etc. coming soon. In particular, operations on GRO files will be available.
- Radial distribution function: gr.py
- Histogram: histogram.py
- Extraction of positions of defined atoms along xyz trajectory: xyz_position.py
- Calculation of the distance of a given atom from system's center along xyz trajectory: xyz_distance_from_center.py
- Fixing an atom at a given position along an xyz trajectory: xyz_fix_atom.py
- Fixing a given bond orientation along an xyz trajectory: xyz_fix_bond.py
- Calculation of an angle between a plane and the z-axis along an xyz trajectory – quite useful for planes on interfaces: xyz_angle.py
- Findinf a volume enclosed by an isosurface for a given isovalue in a Gaussian cube file: cube_vol.py
Calculation of a volume of the electron density defined as
using a Gaussian cube file: cube_st_vol.py
- Calculation of the shortest distance (nearest neighbors) between atoms of two given types along an xyz trajectory: xyz_nn.py
These are quite old and no guarantee to be still relevant.