SDA (SDA flex)  7.2
Simulation of Diffusional Association
Functions/Subroutines
ecm_mainsubroutine.f90 File Reference

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...
 

Function/Subroutine Documentation

◆ coulomb()

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.

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◆ make_one_skin()

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

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◆ make_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.

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◆ overlapping()

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.

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◆ rearra()

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.

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◆ sub_expand()

subroutine sub_expand ( type ( param_ecm list_param_ecm)

sub_expand

Use for effective charge determination

Parameters
list_param_ecm: parameters for ecm, defined in param_ecm
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◆ sub_mksites()

subroutine sub_mksites ( character, dimension(*), intent(in)  filename,
character, dimension(*), intent(in)  out_fname 
)

sub_mksites, make the test charges

Version
{version 7.2.3 (2019)}

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

Parameters
filename: pdb file to read atom types
out_fname: file containing the test charges ( *.tcha )
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◆ sub_regularize()

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.

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