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aslarsen/CP2K_scripts

Stars
1
Language
Python
License
MIT License
Created about 6 years ago
Updated about 6 years ago

aslarsen/CP2K_scripts

aslarsen

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Converts CP2K xyz and cell file to a pdb trajectory

PhAI

RDKitSearch

Conformational search with RDKit.

gromacs_dehydration

make_supercell

CCDCpowder

Calculates the powder pattern from a PDB trajectory.

pycell

PyMOL plugin that can draw supercells on each frame from a pdb trajectory.