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README.md Make bandit a mandatory test and fix some typos 2021-10-30 02:11:52 +02:00

README.md

README PDB_LARGE

NWChem has a special file format for large PDB files. When PDB files are the residue numbers can no longer be listed with just 4 digits. In the large format 6 digits can be used. However, for applications it is useful to be able to convert to and from the large format.

The large format is specified by providing the PDB keyword "LRGPDB" before the first "ATOM" or "HETATM" keyword.

This converter detects what format the input PDB file is in and generates a PDB output file in the other format.