BLOCK

Section can be repeated.

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

Subsections

• PRINT

Keywords

• ATOMS

• NELECTRON

Keyword descriptions

ATOMS

Type: integer[ ]
Usage: ATOMS {integer} {integer} .. {integer}

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

NELECTRON

Type: integer
Default: 0
Usage: NELECTRON {integer}

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