mod_sda_input_tools.f90 File Reference

Modules
module	mod_sda_input

Functions/Subroutines
subroutine	mod_sda_input::read_input_sda (tab_prot, filename, tmp_p_list, all_filename_pdb, iflex, iload_pdb, extend_array, opt_all_prot)
	Function for reading the sda input file. More...
subroutine	mod_sda_input::load_pdb (psgrid, filename, opt_center_prot, opt_van, opt_return_center)
subroutine	mod_sda_input::load_all_pdbs (tab_prot, filename, nb_prot_group, onedim_filename_pdb, total_conf, extend_array)
	Laod all pdbs in case of flexibility, save with the intermediate of tab_prot and flexibility. More...
subroutine	mod_sda_input::read_listconf_pdb (prot, filename, onedim_filename_pdb, total_conf, bool_extend)
	Read the list of conformations if flexible. More...

Variables
integer, parameter	mod_sda_input::maxconf =200
integer, parameter	mod_sda_input::maxgrid =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 module mod_sda_input, for reading sda input file by the tools

Used only by tools to retrieve the data, not by sda. Maybe common later, but here is simpler Read main parameters and can load pdbs ( used by trajectory2dcd.f90 )

Special case where arrays have a limit size. May need to modify the values and recompile