make_bd_move_sdamm.f90 File Reference

Functions/Subroutines
subroutine	make_bd_move_sdamm (tab_prot, geom, nb_prot, force, torque, dt, iheight_hydro, old_rotation, surface_height)
	Make BD motion for sdamm. More...

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

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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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Make the BD motion in the case of a sdamm simulation

Function/Subroutine Documentation

make_bd_move_sdamm()

subroutine make_bd_move_sdamm	(	type ( array_protein_type ), target	tab_prot,
		type ( geometry ), intent(in)	geom,
		integer, intent(in)	nb_prot,
		real ( kind=8 ), dimension(3 , nb_prot), intent(in)	force,
		real ( kind=8 ), dimension(3 , nb_prot), intent(in)	torque,
		real ( kind=8 ), intent(in)	dt,
		logical, intent(in)	iheight_hydro,
		logical	old_rotation,
		real ( kind=8 ), intent(in), optional	surface_height
	)

Make BD motion for sdamm.

In addition to the deterministic forces ( electrostatic, etc ) a random translational and rotational displacement is applied to all solutes

No exclusion check is performed with sdamm. Rather a repulsive lennard-jones interaction is included
Move are always accepted
This function is parralelised with OpenMP. But the scaling is limited

Parameters

tab_prot	: instance of array_protein_type
geom	: instance of geometry
nb_prot	: total number of solutes
force	: array containing the total deterministic forces applied to all solutes
torque	: array containing the total deterministic torques applied to all solutes
dt	: timestep, constant in sdamm

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