mod_van.f90 File Reference

Data Types
type	mod_van::atom_van
	For VdW values. More...
type	mod_van::atom_tcharge
	Make a separate group for test_charge values. More...
type	mod_van::type_van
	Regroup VdW and test charges in one object. More...

Modules
module	mod_van
	group VdW and test charges(for ECM) define predefined values which can be overwritten by the user (add_atoms file)

Functions/Subroutines
subroutine	mod_van::new_atom (this, name, resid, vdw)
subroutine	mod_van::new_tcharge (this, name, resid, tcharge)
subroutine	mod_van::set_default_testcharges (this, nb_line_tcharge)
subroutine	mod_van::init_van (this)
subroutine	mod_van::delete_van (this)
subroutine	mod_van::read_add_file (this, nb_line_vdw, nb_line_tcharge)
	Read add_atoms file. copy from read_input_file style.
subroutine	mod_van::get_vdw (this, atom_name, vdw_value)
subroutine	mod_van::get_test_charge (this, atom_name, residue_name, charge)
subroutine	mod_van::print_array_atom (this)

Variables
integer, parameter	mod_van::io_ext_file = 12345
integer, parameter	mod_van::nb_default_vdw = 6
character(2), dimension(nb_default_vdw), parameter	mod_van::default_name = (/ 'C*' , 'N*' , 'O*' , 'H*' , 'P*' , 'S*'/)
character(3), dimension(nb_default_vdw), parameter	mod_van::default_resid = (/ ' ', ' ',' ', ' ' ,' ', ' '/)
real(kind=8), dimension(nb_default_vdw), parameter	mod_van::default_vdw = (/ 1.9d0 , 1.625d0, 1.48d0 , 1.2d0 , 1.9d0 , 1.85d0 /)
integer, parameter	mod_van::nb_default_tcharge = 23

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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for Van der Walls and test carges setup