Loop for sda_energy. More...
Functions/Subroutines | |
subroutine | mainloop_sda_energy (tab_protein, o_complexes, trajectories, param_force_energy, param_analytic, param_metaldesolv, geom, type_calc, p_restart) |
Main function for sda_energy. More... | |
Loop for sda_energy.
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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 mainloop_sda_energy | ( | type ( array_protein_type ), target | tab_protein, |
type ( record ) | o_complexes, | ||
type ( record ) | trajectories, | ||
type ( type_force_energy ) | param_force_energy, | ||
type ( parameter_analytic ) | param_analytic, | ||
type ( parameter_metaldesolv ) | param_metaldesolv, | ||
type ( geometry ) | geom, | ||
type ( type_calculation ) | type_calc, | ||
type ( record ), pointer | p_restart | ||
) |
Main function for sda_energy.
Notifications for sda_energy:
This function is the less tested for the moment
Apply only with 2 proteins
Use one complex file for restart ( trajectory restart to write )
Use the colomn for occurence as a number of restart
Each line will be started n_occur * nrun
Flexibility partly implemented ( to check )
Output may be a new complex, and/or a new trajectory, as asked from the input
tab_protein | : instance of array_protein_type |
o_complexes | : instance of record for complexes output |
trajectories | : instance of record for trajectory output |
param_force_energy | : instance of type_force_energy |
param_analytic | : structure parameter_analytic |
geom | : instance of geometry |
type_calc | : instance of type_calculation |
p_restart | : pointer to the restart file |