Define properties of one solute / protein. More...
Public Attributes | |
integer, dimension(3) | box |
keep trace of the box position, needed for sdamm More... | |
real(kind=8), dimension(3) | position |
real position for sdamm, relative position for sda_2proteins | |
real(kind=8), dimension(3) | center_protein |
center of geometry from the pdb file | |
integer | id |
may be used by mod_record, keep it | |
type(sogrid), pointer | p_sogrid |
pointer to the associated set of grid (sogrid) | |
type(flexible), pointer | p_flex |
pointer to a flexible, only one of these two pointers should be initalized | |
logical | local_copy |
If a local copy of the movable atoms is needed. | |
integer, dimension(:), pointer | p_which_atom_surface |
one-dimensional array listing the atoms which are on the surface (order as in the orig.PDB file) | |
type(type_ljgrid), pointer | p_pos_lenjones |
pointer to movable arrays for lennard-jones, contains all grids and position | |
real(kind=8), dimension(3) | orientation_x |
For langevin integrator, not implementd. More... | |
real(kind=8), dimension(3) | orientation_y |
real(kind=8), dimension(3) | orientation_z |
real(kind=8) | diff_trans |
local copy of diffusion coefficient. Maybe be modified by Hydrodynamic Interactions | |
real(kind=8) | diff_rotat |
logical | surface |
General variable of the properties of the solute. | |
logical | iflex |
logical | rotate |
logical | iimg_chg |
integer | nb_charge |
In case of local copy, size of the arrays. | |
integer | nb_atom_surface |
integer | nb_rcriteria |
logical | imetaldesolv |
Parameter specific to metaldesolvation, grid owned by each protein. | |
real(kind=8), dimension(:,:), pointer | array_mdesolv |
integer | size_metal |
real(kind=8), dimension(:,:), pointer | p_pos_charge |
pointers to the movable arrays if there is no local copy, they point to sogrid arrays if there is a local copy needed, they allocate their own arrays | |
real(kind=8), dimension(:,:), pointer | p_list_atom_surface |
real(kind=4), dimension(:,:), pointer | p_pos_rcriteria |
Define properties of one solute / protein.
Contains :
integer, dimension ( 3 ) mod_protein::protein::box |
keep trace of the box position, needed for sdamm
real ( kind=8 ), dimension(3) mod_protein::protein::orientation_x |
For langevin integrator, not implementd.
orientation of the solute, store vector for the 3 axis