preps the system for a Monte Carlo run (sets up some environments, calls the routines to read in the MC parameters)...converted from qs_mc.F More...

Functions/Subroutines
subroutine, public	do_mon_car (force_env_1, globenv, input_declaration, input_file_name)
	starts the Monte Carlo simulation and determines which ensemble we're running More...

Detailed Description

preps the system for a Monte Carlo run (sets up some environments, calls the routines to read in the MC parameters)...converted from qs_mc.F

Literature: a list of papers for the theory behind various MC moves Books: D. Frenkel, B. Smit: Understanding Molecular Simulation (1996) M.P. Allen, D.J. Tildesley: Computer Simulations of Liquids (1987)

: Aggregation volume bias Monte Carlo (AVBMC): Chen, B.; Siepmann, J.I. J. Phys. Chem. B 2000, 104, 8725.

: Biasing with an inexpensive potential: Iftimie et al. J. Chem. Phys. 2000, 113, 4852. Gelb, L. D. J. Chem. Phys. 2003, 118, 7747.

: Configurational bias Monte Carlo (CBMC): Siepmann, J.I.; Frenkel, D. Mol. Phys. 1992, 75, 59.

: Gibbs ensemble Monte Carlo (GEMC): Panagiotopoulos, A.Z. Mol. Phys. 1987, 61, 813. Panagiotopoulos et al. Mol. Phys. 1988, 63, 527. Smit et al. Mol. Phys. 1989, 68, 931.

: Original Monte Carlo paper: Metropolis et al. J. Chem. Phys. 1953, 21, 1087.

Function/Subroutine Documentation

subroutine, public mc_run::do_mon_car	(	type(force_env_type), pointer	force_env_1,
		type(global_environment_type), pointer	globenv,
		type(section_type), pointer	input_declaration,
		character(len=*)	input_file_name
	)

starts the Monte Carlo simulation and determines which ensemble we're running

Parameters

force_env_1	the force environment for the simulation, or the force environment for box 1, depending on which ensemble we're running
globenv	the global environment for the simulation
input_declaration	...
input_file_name	the name of the input file that force_env_1 was created from

Definition at line 102 of file mc_run.F.

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