mod_ReactionCriteria.f90 File Reference

Data Types
type	mod_reactioncriteria::react_criter
	react_criter deals mainly with the reaction criteria positions and distances More...

Modules
module	mod_reactioncriteria
	Module to define reaction criteria More informations on the reaction criteria page.

Functions/Subroutines
subroutine	mod_reactioncriteria::allocate_react_criter (this, type_reaction_string, filename, et1f, et2f, nnons, nwrec, sdamd)
	Allocate arrays. More...
subroutine	mod_reactioncriteria::delete_react_criter (this)
	Delete the arrays. More...
subroutine	mod_reactioncriteria::allocate_rate (this, win0, nwin, dwin, nb_contact, b, c, dm, ibootsp, ifpt, stop_traj, anal_corr, stoke_rad_sum, real_net_charge_product, ionic)
	Initilialize the association_rate pointer. More...
subroutine	mod_reactioncriteria::read_rxna (this, filename)
	Read the reaction criteria file, usually *.rxna file. More...
subroutine	mod_reactioncriteria::read_et_rxna (this, et1f, et2f)
	Read reaction criteria for electron transfert calculation. More...
subroutine	mod_reactioncriteria::make_independent (this, dind)
	Make the list of independent pairs. More...
subroutine	mod_reactioncriteria::check_add_criteria (this, counter, nb_atom, xv, tmp_rcriter_pos, status_incl)
	Test when reading reaction criteria, called by read_pdb. More...
subroutine	mod_reactioncriteria::write_to_logfile (this, io_unit)
	Write information to a log file. More...

Variables
integer, parameter	mod_reactioncriteria::docking = 1
	Enumeration, associated with type_rection. More...
integer, parameter	mod_reactioncriteria::assoc_rate = 2
integer, parameter	mod_reactioncriteria::elec_transfer = 3
integer, parameter	mod_reactioncriteria::all = 4
integer, parameter	mod_reactioncriteria::off_rc = 5

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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Define reaction criteria