JDFTx  1.4.2
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confine-dynamics <type> <parameter0> [<parameter1> ...]


Apply an attractive gravitation-like potential of <type>=None|Linear|Quadratic|Cubic|SmoothLinear to every atom. Use this command to keep small clusters of molecules together during MD.

Force is proportional to the mass and pulls towards the origin. For polynomial potentials the parameters start from the coefficient of the largest degree term. The constant term does not exist.

<type>=SmoothLinear is the integral of a smoothened step function (radially) for the force. Its three parameters are <parameter0> acceleration far from the origin (in atomic units) tiny values are typical ~ 1e-8 <parameter1> width of the smoothing in Bohr <parameter2> the activation radius, at which the force turns on roughly the radius of the cluster of molecules.


Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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