Overview of package motion/mc

Subroutines for Monte-Carlo simulations

mc_control
contains some general routines for dealing with the restart files and creating force_env for MC use
mc_coordinates
contains miscellaneous subroutines used in the Monte Carlo runs,mostly geared towards changes in coordinates
mc_ensembles
Used to run the bulk of the MC simulation, doing things like choosing move types and writing data to files
mc_environment_types
contains the subroutines for dealing with the mc_env
mc_ge_moves
contains the Monte Carlo moves that can handle more than one box, including the Quickstep move, a volume swap between boxes, and a particle swap between boxes
mc_misc
contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff
mc_move_control
control the handling of the move data in Monte Carlo (MC) simulations
mc_moves
the various moves in Monte Carlo (MC) simulations, including change of internal conformation, translation of a molecule, rotation of a molecule, and changing the size of the simulation box
mc_run
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
mc_types
holds all the structure types needed for Monte Carlo, except the mc_environment_type
tamc_run
Perform a temperature accelarated hybrid monte carlo (TAHMC) run using QUICKSTEP