mod_ljgrid.f90 File Reference

Data Types
type	mod_ljgrid::type_position_atom
	independent, used by other modules could extend with charges More...
type	mod_ljgrid::type_ljgrid

Modules
module	mod_ljgrid
	Module to define lennard-jones interaction.

Functions/Subroutines
subroutine	mod_ljgrid::allocate_position_atom (this, nb_atoms)
	Allocate array for position of the atoms. More...
subroutine	mod_ljgrid::copy_position_atom (this, pdest)
	Copy atom position. More...
subroutine	mod_ljgrid::deallocate_position_atom (this)
	Deallocate p_pos_atom. More...
subroutine	mod_ljgrid::allocate_ljgrid (this, nb_grids)
	Constructor. More...
subroutine	mod_ljgrid::copy_ljgrid (this, pdest)
subroutine	mod_ljgrid::deallocate_ljgrid (this, opt_copy_omp)
	Delete lj grid. More...
subroutine	mod_ljgrid::set_ljgrid (this, filename, nb, fct)
	Set one lennard-jones grid, assign to the nb element of the array. More...
subroutine	mod_ljgrid::set_atom_lj (this, filename, nb, atom_type)
	Set one atom_type, assign to element nb in array. More...
subroutine	mod_ljgrid::print_info_ljgrid (this)

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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Declare lennard-jones grid (only for ProMetCS force field)