BLOCK

Section can be repeated.

Part of the system (donor, acceptor, bridge,…) [Edit on GitHub]

Subsections

• PRINT

Keywords

• ATOMS

• NELECTRON

Keyword descriptions

ATOMS: integer

Usage: ATOMS {integer} {integer} .. {integer}

Array of atom IDs in the system part [Edit on GitHub]

NELECTRON: integer = 0

Usage: NELECTRON {integer}

Number of electrons expected in the system part [Edit on GitHub]