mod_rate_constant_calculation Module Reference

Data Types
type	param_set

Functions/Subroutines
real(kind=fgsl_double) function	f (r, params)
subroutine	calculate_rate_constant (rate, rate_error, start, dm, stoke_rad_sum, real_net_charge_product, ionic)

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()

subroutine mod_rate_constant_calculation::calculate_rate_constant	(	real(fgsl_double), intent(out)	rate,
		real(fgsl_double), intent(out)	rate_error,
		real(fgsl_float), intent(in)	start,
		real(fgsl_double), intent(in)	dm,
		real(fgsl_double), intent(in)	stoke_rad_sum,
		real(fgsl_double), intent(in)	real_net_charge_product,
		real(fgsl_float), intent(in)	ionic
	)

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f()

real( kind = fgsl_double ) function mod_rate_constant_calculation::f	(	real( kind = fgsl_double ), value	r,
		type( c_ptr ), value	params
	)

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