mod_analytic.f90 File Reference

Data Types
type	mod_analytic::analytic
	Define tyoe analytic interactions (Debye-Huckel/crowders). More...

Modules
module	mod_analytic
	Analytical expressions, store energy and force in precomputed array.

Functions/Subroutines
subroutine	mod_analytic::allocate_analytic (this)
	Allocate the object with default values, arrays filled by param_force_energy:init_analytic when all data (cutoff,..) are known.
subroutine	mod_analytic::deallocate_analytic (this)
	Deallocate all analytic arrays. .
subroutine	mod_analytic::set_analytic_params (this, h, max_size, epfct, dh_radius, vol_radius, rep_radius, surface_charge_dens, surf_prefct, gouy_chapman)
	fill the arrays, here need to setup dimension
subroutine	mod_analytic::set_dh_params (this, opt_ionic)
	Initialize debye-huckel parameters.
subroutine	mod_analytic::fill_array_dh (this, list_dh_radius)
subroutine	mod_analytic::set_zeroes (this, cutoff)
	Specific to Debye-Huckel set zero for at distance where the grid is available Allow to call normal electrostatic and debye-huckel without taking care (hopefully).
real(kind=8) function	mod_analytic::get_energy_analytic (this, bin, type_nb)
	Return precomputed energy values.
real(kind=8) function	mod_analytic::get_force_analytic (this, bin, type_nb)
	Return precomputed force values.
real(kind=8) function	mod_analytic::get_force_analytic_hom_charged_surf (this, bin, type_nb)
subroutine	mod_analytic::print_analytic (this)
	Print values of array force and energy. Called by info_analytic.
subroutine	mod_analytic::info_analytic (this, opt_print)
	Print info about analytical grids.
subroutine	mod_analytic::print_analytic_external (this)
subroutine	mod_analytic::print_analytic_external_hom_charged_surf (this)
subroutine	mod_analytic::fill_array_rep (this, list_rep_radius, rep_bfct)
	Precompute values of the spherical repulsion array.

Detailed Description

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, A.Muñiz-Chicharro, R.Beccaria 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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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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Define analytical interactions, stored in 1D array