mod_hydrodynamics.f90 File Reference

Modules
module	mod_hydrodynamics
	Module Hydrodynamics. Only contain function, state independent.

Functions/Subroutines
subroutine	mod_hydrodynamics::scale_diffusion_coefficients (tab_protein, geom, cutoff_phi)
	Wrapper function.
subroutine	mod_hydrodynamics::scale_diffusion_coefficients_surface (tab_protein, geom, force_energy, surface_h, current_step)
subroutine	mod_hydrodynamics::scale_diffusion_coefficients_sdamm (tab_protein, geom, cutoff_phi)
subroutine	mod_hydrodynamics::scale_diffusion_coefficients_sdamm_surface (tab_protein, geom, force_energy, surface_h, current_step)
subroutine	mod_hydrodynamics::scale_diffusion_coefficients_sda2prot (tab_protein, geom, cutoff_phi)
subroutine	mod_hydrodynamics::scale_diffusion_coefficients_sda2prot_surface (tab_protein, geom, cutoff_phi, surface_h)
subroutine	mod_hydrodynamics::local_volume_fraction (prot2, dist2, cutoff_phi, vol_occ)
	compute volume fraction
subroutine	mod_hydrodynamics::local_trans_diff_scaling (dm_init, vol_occ, dm_scaled)
	Scale the translation diffusion coefficient according to.
subroutine	mod_hydrodynamics::local_rot_diff_scaling (dr_init, vol_occ, dr_scaled)
	Scale the rotational diffusion coefficient according to.

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, A.Muñiz-Chicharro, R.Beccaria 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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function for volume fraction and rescaling of parameters HI on trans. diff and rot. diff (Tokuyama for tr. diff. and Cichocki for rot. diff.)