Regroup all input parameter Used only for reading sda_input file and preparation stage, not anymore in the code after. More...
Public Attributes | |
character(128) | computation |
assign to the type type_computation: association/dissociation rate or docking or electron transfert | |
real(kind=8) | dseed |
Variables not associated to a group. | |
real(kind=8) | timemax |
integer | nrun |
integer | novers |
integer | napt1 |
integer | napt2 |
integer | nrec |
integer | save_exclusion |
real(kind=4) | probep |
real(kind=4) | probew |
real(kind=4) | hexcl |
real(kind=4) | thresold |
real(kind=4) | rboost |
logical | save_access |
logical | account_occurency |
integer | desolv_img_chg |
real(kind=8) | epsilon_scale |
type(type_calculation) | t_calc |
For group type calculation. | |
integer | total_solutes |
integer | total_grids |
real(kind=4) | win0 |
For rate claculation. | |
real(kind=4) | dwin |
integer | nwin |
integer | nb_contact |
logical | ibootstrap |
logical | ifpt |
real(kind=8) | rmsd_min |
For complexes and trajectories. | |
integer | ncmx |
integer | ntraj_rec |
integer | max_array_traj |
integer | freq_print |
logical | ionerun |
character(128) | fcomplexes |
character(128) | ftrajectories |
logical | format_ascii_complexe |
logical | format_ascii_trajectory |
logical | traj_sum_nrj |
logical | compl_sum_nrj |
logical | rst_complex |
integer | merge_step |
integer | size_thread |
character(128) | rxna12f |
For reaction criteria. | |
character(128) | et1f |
character(128) | et2f |
real(kind=4) | dind |
integer | nnnons |
integer | nwrec |
logical | itimestep |
For timestep. | |
real(kind=8) | dt1 |
real(kind=8) | swd1 |
real(kind=8) | dt2 |
real(kind=8) | swd2 |
real(kind=4) | c |
For geometry. | |
real(kind=4) | xmin |
real(kind=4) | xmax |
real(kind=4) | ymin |
real(kind=4) | ymax |
real(kind=4) | zmin |
real(kind=4) | zmax |
real(kind=4) | start_pos |
logical | escape |
logical | pbc |
logical | surf_geom |
integer | type_geom |
real(kind=8) | epfct |
global parameter, apply to all solutes | |
real(kind=8) | edfct |
real(kind=8) | hdfct |
real(kind=8) | ljrepfct |
real(kind=8) | ljfct |
real(kind=4) | ionic |
analytic group, only HI and DH now, crowder later | |
real(kind=4) | h_analytic |
real(kind=4) | lvol_rcut |
logical | ianalytic |
logical | debyeh |
logical | hydro |
character(128) | pdb_filename |
For solute group. | |
character(128) | qef |
character(128) | epf |
character(128) | edf |
character(128) | hdf |
character(128) | lj_repf |
character(128), dimension(:), allocatable | ljf |
character(2), dimension(:), allocatable | atom_type_lj |
real(kind=8) | dm |
real(kind=8) | dr |
real(kind=8) | stoke_rad |
integer | nb_solute |
integer | nb_lenjones |
logical | irot |
logical | isurf |
logical | iflex |
logical | iimg_chg |
integer | total_conf |
For flexibility. | |
integer | initial_conf |
logical | nearest_ngb |
real(kind=4) | frequence |
real(kind=4) | std_freq |
character(128) | list_conf_name |
character(128) | flex_method |
character(128) | restart_filename |
For restart. | |
logical | irestart |
integer | fixe_bin_size |
For residence_time. | |
character(128) | enum_str_residtime |
real(kind=4) | size_cell_x |
real(kind=4) | size_cell_y |
real(kind=4) | size_cell_z |
real(kind=4) | shift_rt_x |
real(kind=4) | shift_rt_y |
real(kind=4) | shift_rt_z |
integer | nb_cell_x |
integer | nb_cell_y |
integer | nb_cell_z |
integer | format_rt3d |
logical | pair_proteins |
logical | imetaldesolv |
Special group for MetalDesolvation, distance_to_surface, energy_per_water, radius_patch, radius_water. | |
real(kind=4) | zadw |
real(kind=4) | eadw |
real(kind=4) | radw |
real(kind=4) | aadw |
logical | ipmf |
Group for PMF calculations. | |
integer | mentth |
integer | mentfi |
integer | mentom |
integer | mentx |
integer | menty |
real(kind=8) | pstart |
real(kind=8) | pfinish |
real(kind=8) | dz |
Regroup all input parameter Used only for reading sda_input file and preparation stage, not anymore in the code after.