Failling test reader

[simongravelle]

Input for maniac program

translation_proba 0.4 # Probability of attempting a translation move
rotation_proba 0.4 # Probability of attempting a rotation move
big_move_proba 0.0 # Probability of attempting a big move
insertion_deletion_proba 0.2 # Probability of attempting an insertion or a deletion

Generic parameters

nb_block 1 # number of MC block
nb_step 1 # Number of MC step
temperature 300 # Temperature in Kelvin

Electrostatic interactions

ewald_tolerance 1e-5 # Tolerange long-range ewald
real_space_cutoff 17 # Cut-off electrostatic

Monte carlo move

translation_step 1 # Translational displacement (angstrom)
rotation_step_angle 0.685 # Rotational move (radian)
recalibrate_moves true # Enable automatic recalibration of move steps (true/false)

Define residues composition and activity

begin_residue
name moh
state actif
fugacity 50
types 8 9 10 11
names HO HC CH OH
nb-atoms 6
end_residue

begin_residue
name zif
state inactif
types 1 2 3 4 5 6 7
names C1 C2 C3 H2 H3 N Zn
nb-atoms 2208
end_residue

begin_residue
name wat
state actif
fugacity 50
types 12 13 14
names OW HW MW
nb-atoms 4
end_residue