Tutorial:tools

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Convert PDB to xyz Features:

It does not change atom order so good for post-MD processing. so it is a one-to-one mapping
It supports other fragments (user needs provide) besides amoebabio18. This is good for, such as, chemical modified residues
Link: https://github.com/leucinw/TIPTOP/blob/main/IP_PDB2txyz.py

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