Define an approximate calculation of the solvant accessibility. More...
Functions/Subroutines | |
subroutine | solva (na, x, a, acc, probe) |
Compute solvent accessibility. More... | |
Define an approximate calculation of the solvant accessibility.
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References (see also http://mcm.h-its.org/sda7/doc/doc_sda7/references.html):
Brownian dynamics simulation of protein-protein diffusional encounter.
(1998) Methods, 14, 329-341.
Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, R.R.Gabdoulline, M. Ozboyaci, S.Richter and R.C.Wade
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
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 |