mod_gridtype.f90 File Reference

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

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

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

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

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