Make the BD motion in the case of a sdamm simulation. More...
Functions/Subroutines | |
subroutine | make_bd_move_sdamm (tab_prot, geom, nb_prot, force, torque, dt) |
Make BD motion for sdamm. More... | |
Make the BD motion in the case of a sdamm simulation.
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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 make_bd_move_sdamm | ( | type ( array_protein_type ), target | tab_prot, |
type ( geometry ), intent(in) | geom, | ||
integer, intent(in) | nb_prot, | ||
real ( kind=8 ), dimension(3 , nb_prot), intent(in) | force, | ||
real ( kind=8 ), dimension(3 , nb_prot), intent(in) | torque, | ||
real ( kind=8 ), intent(in) | dt | ||
) |
Make BD motion for sdamm.
In addition to the deterministic forces ( electrostatic, etc ) a random translational and rotational displacement is applied to all solutes
No exclusion check is performed with sdamm. Rather a repulsive lennard-jones interaction is included
Move are always accepted
This function is parralelised with OpenMP. But the scaling is limited
tab_prot | : instance of array_protein_type |
geom | : instance of geometry |
nb_prot | : total number of solutes |
force | : array containing the total deterministic forces applied to all solutes |
torque | : array containing the total deterministic torques applied to all solutes |
dt | : timestep, constant in sdamm |