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MOLANG
SDF
bin
gnuplot_histogram
nn_distance
README.md
average_position.py
bonding_analysis.py
bonding_lifetime.py
bonding_lifetime_n_body.py
cbn_from_xyz.f90
fbn_from_cpmd.f90
makefile
msd.f90
nn_angle_distributions.py
nn_cube_gen.py
replicate_PBC.f90
small_displacement_check.f90
stepsize_check.f90
unwrap_PBC.f90
unwrap_PBC_cell.f90
wrap_PBC.f90

README.md

MD

Collection of codes useful for MD simulations. Some of these were originally written by me, while others came from from B.Boates and have subsequently been tweaked. See header info for details.

MOLANAL and SDF are most useful for diatomic liquids