Syntax:

Geometry optimises the current model using the conjugate gradient method.

For example:

cgminimise(20);

runs a conjugate gradient geometry optimisation for a maximum of 20 cycles.

	See also:
	Literature methods for details on the conjugate gradient method as it is implemented in Aten.

Syntax:

Sets the convergence criteria of the minimisation methods. Energy and force convergence values are given in the current working unit of energy in the program.

For example:

converge(1e-6, 1e-4);

sets the energy and RMS force convergence criteria to 1.0E-6 and 1.0E-4 respectively.

Syntax:

Sets the tolerance of the line minimiser.

For example:

linetol(1e-5);

sets the line tolerance to 1.0E-5.

Syntax:

Optimises the current model using a molecular Monte Carlo minimisation method.

For example:

mcminimise(20);

runs a geometry optimisation for a maximum of 20 cycles.

	See also:
	Monte Carlo Minimiser method for details on the Monte Carlo minimisation method as it is implemented in Aten.

Syntax:

Optimises the current model using the Steepest Descent method.

For example:

sdminimise(100);

minimises the current model for a maximum of 100 steps with a simple steepest descent minimiser.