dcc.f90 File Reference

Functions/Subroutines
program	dcc
subroutine	compute_for_bin (p_sogrid, bin, rad, dtrans, drot)
	Retrun value of diffusion and h-radius for a given bin. More...
real(kind=8) function	distance_to_center (position)

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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Tool to estimate translational and rotational diffusion coefficient

Function/Subroutine Documentation

compute_for_bin()

subroutine compute_for_bin	(	type ( sogrid ), pointer	p_sogrid,
		real(kind=8)	bin,
		real(kind=8), intent(out)	rad,
		real(kind=8), intent(out)	dtrans,
		real(kind=8), intent(out)	drot
	)

Retrun value of diffusion and h-radius for a given bin.

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dcc()

program dcc

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distance_to_center()

real(kind=8) function distance_to_center

(

real(kind=8), dimension(:)

position

)

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