Syntax:

ionic-dynamics <key1> <value1> <key2> <value2> ...

Description:

Born-Oppenheimer molecular dynamics, controlled by keys:

B0 : Characteristic bulk modulus [bar] for Berendsen barostat (damping ~ B0 * tDampP)
chainLengthP: Nose-Hoover chain length for barostat
chainLengthT: Nose-Hoover chain length for thermostat
dt : time step [fs]
nSteps : number of molecular dynamics steps
P0 : barostat pressure [bar] (default NAN => no hydrostatic barostat)
statMethod : Berendsen|None|NoseHoover (method for thermostat and/or barostat)
stress0 : barostat stress components xx yy zz yz zx xy [bar] (default NANs => no anisotropic barostat)
T0 : thermostat temperature or temperature for initial velocities [Kelvin]
tDampP : barostat damping time [fs]
tDampT : thermostat damping time [fs]

Any number of these key-value pairs may be specified in any order.

Note that nSteps must be non-zero to activate dynamics. Default mode is NVE; specify statMethod to add a thermostat or barostat

Requires: (None)

Forbids: (None)

Allow multiple: no

Default: (None)