(git:0de0cc2)
mc_ge_moves.F File Reference

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Modules

module  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
 

Functions/Subroutines

subroutine, public mc_ge_moves::mc_quickstep_move (mc_par, force_env, bias_env, moves, lreject, move_updates, energy_check, r_old, nnstep, old_energy, bias_energy_new, last_bias_energy, nboxes, box_flag, subsys, particles, rng_stream, unit_conv)
 computes the acceptance of a series of biased or unbiased moves (translation, rotation, conformational changes) More...
 
subroutine, public mc_ge_moves::mc_ge_swap_move (mc_par, force_env, bias_env, moves, energy_check, r_old, old_energy, input_declaration, para_env, bias_energy_old, last_bias_energy, rng_stream)
 attempts a swap move between two simulation boxes More...
 
subroutine, public mc_ge_moves::mc_ge_volume_move (mc_par, force_env, moves, move_updates, nnstep, old_energy, energy_check, r_old, rng_stream)
 performs a Monte Carlo move that alters the volume of the simulation boxes, keeping the total volume of the two boxes the same More...