SUBSYS

a subsystem: coordinates, topology, molecules and cell [Edit on GitHub]

Mentions: ⭐Surface Hopping with NEWTON-X

Subsections

• CELL
• COLVAR
• COORD
• CORE_COORD
• CORE_VELOCITY
• KIND
• MULTIPOLES
• PRINT
• RNG_INIT
• SHELL_COORD
• SHELL_VELOCITY
• TOPOLOGY
• VELOCITY

Keywords

• SEED

Keyword descriptions

SEED

Type: integer[ ]
Default: 12345
Usage: SEED {INTEGER} .. {INTEGER}

Description: Initial seed for the (pseudo)random number generator for the Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive integer values are expected. A single value is replicated to fill up the full seed array with 6 numbers. [Edit on GitHub]