SDA (SDA flex)  7.2
Simulation of Diffusional Association
Modules | Functions/Subroutines | Variables
mod_gridtype.f90 File Reference

Modules

module  mod_gridtype
 Module grid and charges types
Writen long time ago, convenient in force, but could evolve.
 

Functions/Subroutines

subroutine mod_gridtype::print_gridtype (t_grid)
 Print the name of the grid given its number. More...
 
integer function mod_gridtype::get_nb_gridtype (name)
 Get the grid number given its name. More...
 
integer function mod_gridtype::get_sizeof_sgrid ()
 function could be in mod_setofgrid
not really used More...
 
subroutine mod_gridtype::print_analyticaltype (code_anal)
 Print the name of the grid given its number. More...
 
integer function mod_gridtype::get_nb_analyticaltype (name)
 Get the grid number given its name. More...
 
integer function mod_gridtype::get_sizeof_analytic_grid ()
 function could be in mod_setofgrid
not really used More...
 

Variables

integer, parameter mod_gridtype::electro =1
 
integer, parameter mod_gridtype::desolv =2
 
integer, parameter mod_gridtype::hydrophob =3
 
integer, parameter mod_gridtype::repulsive_lj =4
 
integer, parameter mod_gridtype::lennardjones =5
 
integer, parameter mod_gridtype::image_charge = 6
 
integer, parameter mod_gridtype::metal_desolv = 7
 
integer, parameter mod_gridtype::exclusion =8
 
integer, parameter mod_gridtype::accessibility =9
 
integer, parameter mod_gridtype::list_surfatom =10
 
integer, parameter mod_gridtype::charge =11
 
integer, parameter mod_gridtype::charge_square =12
 
integer, dimension(12) mod_gridtype::enum_grid_types = [electro,desolv,hydrophob,repulsive_lj,lennardjones, image_charge, metal_desolv, exclusion,accessibility,list_surfatom, charge, charge_square]
 
integer, parameter mod_gridtype::debyeh =-1
 
integer, parameter mod_gridtype::other =-2
 
integer, dimension(2) mod_gridtype::enum_analytic_types = [debyeh, other]
 
integer mod_gridtype::enum_grid_force_calc = 5
 only the first enum_grid_force_calc are used for force and energies computation More...
 

Detailed Description

Version
{version 7.2.3 (2019)}

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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


Enumeration and function of the different grids and charges and array used in sda

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