mod_force_energy.f90 File Reference

Data Types
type	mod_force_energy::type_force_energy
	Store the grid number to use for computing interaction and theirs types. More...

Modules
module	mod_force_energy
	Only one single object of this module should be initialized.

Functions/Subroutines
subroutine	mod_force_energy::init_force_energy (this, tab_protein, type_calc, imetal)
	Initilaize the oobject newer version, include asymetry, so need tab_protein to be general ( and sdamm case ) with sdamm need to modify shift, inter-type interactions, need type calculation.
subroutine	mod_force_energy::init_image_charge (this, tab_protein)
	Initialize array for image charge. Couyld be used for metal desolv as well. Make separate for the moment, allocate different array, but could be combined to init_force_energy img_chg can be found by tab_protein, important for sdamm to optimize to integrate init init_force, to test with sdamm.
subroutine	mod_force_energy::init_analytic (this, tab_protein, cut_off, surf_cut, h_anal, surf_prefct, opt_ionic, gouy_chapman)
	Initialize specificaly analytical interactions. .
subroutine	mod_force_energy::delete_force_energy (this)
	Initialization of one analytic of sogrid done in this subfunction, in module so_grid.
subroutine	mod_force_energy::print_info_param_fe (this)
	Print info about global settings. Would need a check for sdamm, array_grid_calc not used .
pure subroutine	mod_force_energy::force_atom_uhbd (x, f, tgrid)
	Compute the derivative of the energy of position x. Will be used to compute the force on an atom at position x Pass an instance of type_grid as parameter, so it can apply to any grid This version can deal with both uhbd and dtgrid. Overhead estimated to 10 %.
subroutine	mod_force_energy::potential_atom_uhbd (x, u, tgrid)
	Compute the energy of position x of grid tgrid.
subroutine	mod_force_energy::init_crowder (this, tab_protein, ionic, rep_bfct, h_size, max_dist, ionic_known)
	Initialise the array that lists crowder molecules – then calls one of two initialisation functions depending on crowder type Following similar logic to img_chg and and analtical.
subroutine	mod_force_energy::init_sphere_crowder (this, tab_protein, ionic, rep_bfct, h_size, max_dist)

Variables
integer, parameter	mod_force_energy::symetric = 0
	enumeration type for symetry of asymetry of interactions c2g1 : charge of protein2 in grid of solute 1 lennard-jones with surface is c1g2
integer, parameter	mod_force_energy::c2g1 = -1
integer, parameter	mod_force_energy::c1g2 = 1

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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Regroup information useful for computing force and energy with version fast