mod_rate_constant_calculation_quadpack Module Reference

Functions/Subroutines
real(kind=8) function	function_rate_dh (r)
	Integral of this function (multiplied by a constant) from r0 to infinity gives Smoluchowski rate constant for spheres of summed radii r0 in presence of potential.
subroutine	calculate_rate_constant_quadpack (rate, rate_error, start, dm, dh_rad_sum, real_net_charge_product, ier, ionic)
	Subroutine to calculate Smoluchowski rate constants in presence of potential.
subroutine	num_integration_dh (result, error, start, ier)

Variables
real(kind=8)	kappa
real(kind=8)	c

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, 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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Function/Subroutine Documentation

calculate_rate_constant_quadpack()

subroutine mod_rate_constant_calculation_quadpack::calculate_rate_constant_quadpack	(	real(kind = 8), intent(out)	rate,
		real(kind = 8), intent(out)	rate_error,
		real(kind = 4), intent(in)	start,
		real(kind = 8), intent(in)	dm,
		real(kind = 8), intent(in)	dh_rad_sum,
		real(kind = 8), intent(in)	real_net_charge_product,
		integer(kind = 4), intent(out)	ier,
		real(kind = 4), intent(in)	ionic
	)

Subroutine to calculate Smoluchowski rate constants in presence of potential.

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function_rate_dh()

real (kind=8) function mod_rate_constant_calculation_quadpack::function_rate_dh

(

real (kind=8)

r

)

Integral of this function (multiplied by a constant) from r0 to infinity gives Smoluchowski rate constant for spheres of summed radii r0 in presence of potential.

Parameters

r	: value of distance in integrand

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num_integration_dh()

subroutine mod_rate_constant_calculation_quadpack::num_integration_dh	(	real ( kind = 8 ), intent(out)	result,
		real ( kind = 8 ), intent(out)	error,
		real ( kind = 4 ), intent(in)	start,
		integer ( kind = 4 ), intent(out)	ier
	)

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Variable Documentation

c

real (kind=8) mod_rate_constant_calculation_quadpack::c

kappa

real (kind=8) mod_rate_constant_calculation_quadpack::kappa