solva.f90 File Reference

Functions/Subroutines
subroutine	solva (na, x, a, acc, probe)
	Compute solvent accessibility.

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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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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Define an approximate calculation of the solvant accessibility

Function/Subroutine Documentation

solva()

subroutine solva	(	integer, intent(in)	na,
		real ( kind=8 ), dimension(:,:), intent(in)	x,
		real ( kind=8 ), dimension(:), intent(in)	a,
		real ( kind=8 ), dimension(:), intent(out)	acc,
		real ( kind=4 ), intent(in)	probe )

Compute solvent accessibility.

Compute the solvant accessibility, used to determine which atoms will be keep in sda ( with a solvent accessibility > threshold )
This version is free of use
This version use OpenMP

Parameters

na	: number ofatoms
x	: array with the position of atoms
a	: array with the Van der Walls radius of each atom
acc	: retrun the solvent accessibility for all atoms
probe	: water probe

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