Check if protein 2 overlaps with protein 1
.
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Functions/Subroutines | |
subroutine | check_exclusion (prot1, prot2, rtry, rot_try, overlap, do_rot) |
Check exclusion with dynamic exclusion grid Only check protein 2 in exclusion grid of protein 1, default in sda As soon a first overlap is found, we exit from the function The new position and new orientation are tested to check if there is an overlap. New position are not applied to the solute in this function, because a serie of transformation will be applied at the end. Maybe not the best method. More... | |
Check if protein 2 overlaps with protein 1
.
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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
Only for sda_2proteins and related. Sdamm implements a repulsive lennard-jones interaction
subroutine check_exclusion | ( | type ( protein ), intent(in), target | prot1, |
type ( protein ), intent(in), target | prot2, | ||
real ( kind=8 ), dimension (3), intent(in) | rtry, | ||
real ( kind=8 ), dimension (3,3), intent(in) | rot_try, | ||
logical, intent(out) | overlap, | ||
logical, intent(in) | do_rot | ||
) |
Check exclusion with dynamic exclusion grid
Only check protein 2 in exclusion grid of protein 1, default in sda
As soon a first overlap is found, we exit from the function
The new position and new orientation are tested to check if there is an overlap.
New position are not applied to the solute in this function, because a serie of transformation will be applied at the end.
Maybe not the best method.
prot1 | : solute 1 |
prot2 | : solute 2 |
rtry | : new position of the protein to check |
rot_try | : new orientation of the protein to check |
overlap | : true if the move is rejected |
do_rot | : indicates if the rotation need to be applied |