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