Adsorption.run¶

Adsorption.run(temp, steps_equi, steps_prod, out_link, binding=[{'host': 0, 'guest': 1}], pb_f=[1000, 100], n_print=1000, out=['', 0], traj=['', 0], np=0, is_parallel=True)¶

Run Monte Carlo algorithm.

Parameters:

Parameters:	temp : float Simulation temperature in Kelvin steps_equi : integer Number of MC steps in the equilibration phase steps_prod : integer Number of MC steps in the production phase out_link : string File link for output binding : list, optional Systems to calculate the binding probability for pb_f : list, optional Length and frequency of probability calculation list n_print : integer, optional Number of steps to print output for out : list, optional Probability output file link and frequency in steps traj : list, optional Trajectory output file link and frequency in steps np : integer, optional Number of cores to use is_parallel : bool, optional True to run parallelization
Returns:	res_dict : dictionary Dictionary of system and corresponding results

temp : float: Simulation temperature in Kelvin
steps_equi : integer: Number of MC steps in the equilibration phase
steps_prod : integer: Number of MC steps in the production phase
out_link : string: File link for output
binding : list, optional: Systems to calculate the binding probability for
pb_f : list, optional: Length and frequency of probability calculation list
n_print : integer, optional: Number of steps to print output for
out : list, optional: Probability output file link and frequency in steps
traj : list, optional: Trajectory output file link and frequency in steps
np : integer, optional: Number of cores to use
is_parallel : bool, optional: True to run parallelization

Returns:

res_dict : dictionary: Dictionary of system and corresponding results