SDA  7.1
Simulation of Diffusional Association
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mod_input_parameter::param_list Type Reference

Regroup all input parameter Used only for reading sda_input file and preparation stage, not anymore in the code after. More...

Collaboration diagram for mod_input_parameter::param_list:

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
 

Detailed Description

Regroup all input parameter Used only for reading sda_input file and preparation stage, not anymore in the code after.


The documentation for this type was generated from the following file: