solva_naccess.f90 File Reference

Functions/Subroutines
subroutine	solva (nats, xyz, rads, accs, probew)
	Compute solvent accessibility.
subroutine	sortag (a, n, tag)

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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Compute solvent accessibility with naccess algorithm

Function/Subroutine Documentation

solva()

subroutine solva	(	integer, intent(in)	nats,
		real ( kind = 8 ), dimension ( :, : ), intent(in)	xyz,
		real ( kind = 8 ), dimension ( : ), intent(in)	rads,
		real ( kind = 8 ), dimension ( : ), intent(out)	accs,
		real ( kind = 4 ), intent(in)	probew
	)

Compute solvent accessibility.

Use naccess algorithm, can not redistribute
Need to modify prepare_atom_protein and recompile in order to use this version

Parameters

nats	: number ofatoms
xyz	: array with the position of atoms
rads	: array with the Van der Walls radius of each atom
accs	: return solvent accessibility for all atoms
probew	: water probe

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sortag()

subroutine sortag	(	real ( kind=8 ), dimension ( n )	a,
		integer, intent(in)	n,
		integer, dimension ( n )	tag
	)

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