Functions/Subroutines | |
subroutine | sub_mksites (filename, out_fname) |
sub_mksites, make the test charges More... | |
subroutine | sub_expand (list_param_ecm) |
sub_expand More... | |
subroutine | sub_regularize (a0, qT, q0, list_param_ecm, norm_grid) |
Make the regularization procedure. More... | |
subroutine | make_skin (grid, excl_grid, skin_grid, list_param_ecm) |
Create skin around the solute Called 2 times make_one_skin with different parameters to define a skin around the solute. More... | |
subroutine | make_one_skin (grid, list_param_ecm, natoms, nb_points, excl_grid, skin_grid, bool_first) |
make_one_skin need to re read pdb, because van argument Second call probsk is increased by skin More... | |
subroutine | rearra (grid, skin_grid, grid_linear, iar, jar, kar) |
Rearrange. keep only points where skin_grid is 1, put it in a unidimensional array. More... | |
subroutine | overlapping (grida, gridb, over) |
Compute the overlapping. More... | |
subroutine | coulomb (coul, tmp_pos, iar, jar, kar, grid, nb_points, fact, deb) |
Coulomb terms. More... | |
subroutine coulomb | ( | real ( kind=8 ), dimension ( nb_points ) | coul, |
real ( kind=8 ), dimension ( 3 ) | tmp_pos, | ||
integer (kind=8), dimension ( nb_points ), intent(in) | iar, | ||
integer (kind=8), dimension ( nb_points ), intent(in) | jar, | ||
integer (kind=8), dimension ( nb_points ), intent(in) | kar, | ||
type ( type_grid ), intent(in) | grid, | ||
integer( kind=8), intent(in) | nb_points, | ||
real ( kind=8 ), intent(in) | fact, | ||
real ( kind=8 ), intent(in) | deb | ||
) |
Coulomb terms.
subroutine make_one_skin | ( | type ( type_grid ), intent(in) | grid, |
type ( param_ecm ), intent(in) | list_param_ecm, | ||
integer | natoms, | ||
integer | nb_points, | ||
integer ( kind=1 ), dimension ( :,:,: ), allocatable | excl_grid, | ||
integer ( kind=1 ), dimension ( :,:,: ), allocatable | skin_grid, | ||
logical | bool_first | ||
) |
make_one_skin need to re read pdb, because van argument Second call probsk is increased by skin
subroutine make_skin | ( | type ( type_grid ), intent(in) | grid, |
integer ( kind=1 ), dimension ( :,:,: ), allocatable | excl_grid, | ||
integer ( kind=1 ), dimension ( :,:,: ), allocatable | skin_grid, | ||
type ( param_ecm ) | list_param_ecm | ||
) |
Create skin around the solute Called 2 times make_one_skin with different parameters to define a skin around the solute.
subroutine overlapping | ( | real ( kind=8 ), dimension ( : ), intent(in) | grida, |
real ( kind=8 ), dimension ( : ), intent(in) | gridb, | ||
real ( kind= 8 ), intent(out) | over | ||
) |
Compute the overlapping.
subroutine rearra | ( | type ( type_grid ), intent(in) | grid, |
integer ( kind=1 ), dimension (:,:,:), intent(in) | skin_grid, | ||
real ( kind=8 ), dimension ( : ), intent(out) | grid_linear, | ||
integer (kind=8), dimension ( : ), intent(out) | iar, | ||
integer (kind=8), dimension ( : ), intent(out) | jar, | ||
integer (kind=8), dimension ( : ), intent(out) | kar | ||
) |
Rearrange.
keep only points where skin_grid is 1, put it in a unidimensional array.
subroutine sub_expand | ( | type ( param_ecm ) | list_param_ecm | ) |
sub_expand
Use for effective charge determination
list_param_ecm | : parameters for ecm, defined in param_ecm |
subroutine sub_mksites | ( | character, dimension(*), intent(in) | filename, |
character, dimension(*), intent(in) | out_fname | ||
) |
sub_mksites, make the test charges
Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany
Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.
References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:
Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.
SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.
Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade
For ecm_mksites !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
make independent routine, can be called by ecm_all
Make the test charges
filename | : pdb file to read atom types |
out_fname | : file containing the test charges ( *.tcha ) |
subroutine sub_regularize | ( | real ( kind=8 ), dimension (:,:), intent(in) | a0, |
real ( kind=8 ), dimension (:), intent(in) | qT, | ||
real ( kind=8 ), dimension (:), intent(in) | q0, | ||
type ( param_ecm ), intent(in) | list_param_ecm, | ||
real ( kind=8 ), intent(in) | norm_grid | ||
) |
Make the regularization procedure.