CoulombReaxFF¶

class CoulombReaxFF(r_cut=None, r_i=None, bonded_mode=None, doEEM=None)¶

Constructor of the Coulomb solver.

Parameters:

r_cut (PhysicalQuantity of type length) – The cutoff radius of this Coulomb solver.
r_i (PhysicalQuantity of type length) – The inner cutoff radius of the tapere function.
bonded_mode –
Either CoulombReaxFF.evaluateAll or CoulombReaxFF.evaluate4.

If evaluateAll is chosen, interactions between all particles - even those that are connected by bonds - are evaluated, using the sigma and epsilon parameters.

If evaluate4 is chosen, interactions between particles that are connected by a path of bonds of length less than four are omitted.
doEEM (bool) – Whether or not electronegativity equilibration (EEQ) is used to determine the charges. It is switched off by default.

classmethod getAllParameterNames()¶: Return the names of all used parameters as a list.

getAllParameters()¶: Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()¶: Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)¶: Get the current value of the parameter parameterName.

setParameter(parameterName, value)¶

Set the parameter parameterName to the given value.

Parameters: