mod_rate_calculation.f90 File Reference

Data Types
type	mod_rate_calculation::association_rate
	General type used storing statistics about the runs. More...

Modules
module	mod_rate_calculation
	Define type association_rate.

Functions/Subroutines
subroutine	mod_rate_calculation::deallocate_rate_association (this)
	Delete arrays and reinitialize data members. More...
subroutine	mod_rate_calculation::update_escape (this, nb_traj, visited_windows, escape, sum_time, first_time)
	Update the arrays after each trajectory. More...
subroutine	mod_rate_calculation::allocate_rate_association (this, first_window, nb_window, width_window, nb_contact, bsurf, csurf, dm, ibootsp, ifpt, iboot_et, stop_traj, anal_corr, dh_rad_sum, real_net_charge_product, ionic)
	Initialize association_rate and allocate arrays. More...
subroutine	mod_rate_calculation::calc_rate_corr (brate, crate, bsurf, csurf, dh_rad_sum, real_net_charge_product, ionic, dm)
subroutine	mod_rate_calculation::write_boot_file (this, total_run)
	Write the bootstrap output files. More...
subroutine	mod_rate_calculation::print_table_rate (this, total_run, opt_koff)
	Print final results, could be used for restart or checkpoint. More...
subroutine	mod_rate_calculation::print_sumtime (this, norm)
	Print only the array_sumtime, implemented for sdamm and association_rate. More...

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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Module for rates calculation, electron transfer and first passage time