genbox_subroutines.f90 File Reference

Data Types
type	genbox_subroutines::genbox_list
	list of variables that have to be included in the input file More...

Modules
module	genbox_subroutines
	Module declaration.

Functions/Subroutines
logical function	genbox_subroutines::test_all (vect1, vect2)
subroutine	genbox_subroutines::set_def_list_values (ll)
subroutine	genbox_subroutines::read_genbox_input (inputf, ll)
subroutine	genbox_subroutines::extract_key_value (key, val, string)
subroutine	genbox_subroutines::get_int_val (string, val)
subroutine	genbox_subroutines::get_real_val (string, val)
subroutine	genbox_subroutines::get_logic_val (string, lval)
subroutine	genbox_subroutines::get_char_arr_val (string, val)
subroutine	genbox_subroutines::get_real_arr_val (string, val)
subroutine	genbox_subroutines::wrong_input (msg, sval)
subroutine	genbox_subroutines::vect_dist_real8 (v1, v2, dist)
subroutine	genbox_subroutines::rotate (rnd_vec, new_rot, opt_short)
subroutine	genbox_subroutines::write_init_pos (nb_mol, nb_types, centers, rot)
integer function	genbox_subroutines::get_mol_type (mols_per_type, max_mol_types, cur_mol)
subroutine	genbox_subroutines::sort_radius (radius_per_type, nb_types, sorted)

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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general functions used for the gen_init_box.f90