Syntax:

Sets the energy difference emax for the movetype move above which moves will be rejected.

For example:

mcaccept("translate", 0.0);

requests that only translation moves that lower the overall energy will be accepted.

mcaccept("insert", 200.0);

requests that insertion moves will be accepted provided the total energy does not rise more than 200.0 units.

Syntax:

Indicates whether to allow moves of the specified type in Monte Carlo calculations.

For example:

mcallow("translate", FALSE);

disallows translation moves in Monte Carlo calculations.

mcallow("rotate", "true");

allows rotation moves in Monte Carlo calculations.

Syntax:

Sets the maximal step size for the move type move.

For example:

mcmaxstep("translate", 5.0);

sets the maximum translation displacement to 5 Å.

mcmaxstep("rotate", 30.0);

sets the maximum rotation to 30 degrees.

Syntax:

Sets the number of times n that the move type move should be attempted in each cycle.

For example:

mcntrials("insert", 50);

requests that there will be 50 insertion attempts per cycle per molecule type.

Syntax:

Prints the current Monte Carlo parameters.

For example:

printmc();