From e92c8470cd2162ccc9b3fb4a7e6f17f17a7538b6 Mon Sep 17 00:00:00 2001 From: Pierre de Buyl Date: Thu, 23 May 2019 15:16:15 +0200 Subject: [PATCH] update parameter files --- parameter_files/l69xy_h.p | 19 +++++++++++-------- parameter_files/l69xy_h_p0.p | 19 +++++++++++-------- parameter_files/l69xy_nohydro.p | 23 +++++++++++++---------- parameter_files/l69xy_nohydro_p0.p | 27 +++++++++++++++------------ 4 files changed, 50 insertions(+), 38 deletions(-) diff --git a/parameter_files/l69xy_h.p b/parameter_files/l69xy_h.p index 35e36dc..e24710d 100644 --- a/parameter_files/l69xy_h.p +++ b/parameter_files/l69xy_h.p @@ -1,20 +1,21 @@ # physical parameters -T = 1. -L = 50 50 13 +T = 1.0 +L = 80 80 13 rho = 10 -tau = 0.1 alpha = 1.57079632679 probability = 1.0 do_hydro = T -do_thermostat = T +do_thermostat = F # simulation parameters N_MD = 10 -N_loop = 1000000 +dt = 0.01 +collide_every = 1 +N_loop = 2000000 colloid_sampling = 10 coordinates_sampling = 10 do_solvent_io = F -equilibration_loops = 50 +equilibration_loops = 60000 data_filename = lshape_nx6_ny9_xy.h5 data_group = L reaction_radius = 0 @@ -22,6 +23,8 @@ link_treshold = 1.35 do_read_links = F polar_r_max = 10 bulk_rate = 0.01 +planar_n = 80 80 +planar_size = 24 24 # wall parameters do_ywall = T @@ -43,5 +46,5 @@ do_quaternion = T quaternion_treshold = 1d-13 sigma = 1.5 -epsilon_N = 1.0 5.0 -epsilon_C = 1.0 5.0 +epsilon_C = 1 5 +epsilon_N = 1 5 diff --git a/parameter_files/l69xy_h_p0.p b/parameter_files/l69xy_h_p0.p index 8bcb43d..bdd8d9d 100644 --- a/parameter_files/l69xy_h_p0.p +++ b/parameter_files/l69xy_h_p0.p @@ -1,27 +1,30 @@ # physical parameters -T = 1. -L = 50 50 13 +T = 1.0 +L = 80 80 13 rho = 10 -tau = 0.1 alpha = 1.57079632679 -probability = 0.0 +probability = 1.0 do_hydro = T do_thermostat = F # simulation parameters N_MD = 10 +dt = 0.01 +collide_every = 1 N_loop = 2000000 colloid_sampling = 10 coordinates_sampling = 10 do_solvent_io = F -equilibration_loops = 50 +equilibration_loops = 60000 data_filename = lshape_nx6_ny9_xy.h5 data_group = L reaction_radius = 0 link_treshold = 1.35 do_read_links = F polar_r_max = 10 -bulk_rate = 0.01 +bulk_rate = 0.001 +planar_n = 80 80 +planar_size = 24 24 # wall parameters do_ywall = T @@ -43,5 +46,5 @@ do_quaternion = T quaternion_treshold = 1d-13 sigma = 1.5 -epsilon_N = 1.0 5.0 -epsilon_C = 1.0 5.0 +epsilon_C = 1 1 +epsilon_N = 1 1 diff --git a/parameter_files/l69xy_nohydro.p b/parameter_files/l69xy_nohydro.p index 0a5bbd8..37bbb87 100644 --- a/parameter_files/l69xy_nohydro.p +++ b/parameter_files/l69xy_nohydro.p @@ -1,20 +1,21 @@ # physical parameters -T = 1. -L = 32 32 13 +T = 1.0 +L = 80 80 13 rho = 10 -tau = 2 alpha = 1.57079632679 probability = 1.0 do_hydro = F do_thermostat = T # simulation parameters -N_MD = 200 -N_loop = 200000 -colloid_sampling = 100 -coordinates_sampling = 1 +N_MD = 10 +dt = 0.01 +collide_every = 20 +N_loop = 2000000 +colloid_sampling = 10 +coordinates_sampling = 10 do_solvent_io = F -equilibration_loops = 50 +equilibration_loops = 60000 data_filename = lshape_nx6_ny9_xy.h5 data_group = L reaction_radius = 0 @@ -22,6 +23,8 @@ link_treshold = 1.35 do_read_links = F polar_r_max = 10 bulk_rate = 0.01 +planar_n = 80 80 +planar_size = 24 24 # wall parameters do_ywall = T @@ -43,5 +46,5 @@ do_quaternion = T quaternion_treshold = 1d-13 sigma = 1.5 -epsilon_N = 1.0 5.0 -epsilon_C = 1.0 5.0 +epsilon_C = 1 5 +epsilon_N = 1 5 diff --git a/parameter_files/l69xy_nohydro_p0.p b/parameter_files/l69xy_nohydro_p0.p index e78be86..0790df8 100644 --- a/parameter_files/l69xy_nohydro_p0.p +++ b/parameter_files/l69xy_nohydro_p0.p @@ -1,27 +1,30 @@ # physical parameters -T = 1. -L = 32 32 13 +T = 1.0 +L = 80 80 13 rho = 10 -tau = 2 alpha = 1.57079632679 -probability = 0.0 +probability = 1.0 do_hydro = F do_thermostat = T # simulation parameters -N_MD = 200 -N_loop = 200000 -colloid_sampling = 100 -coordinates_sampling = 1 +N_MD = 10 +dt = 0.01 +collide_every = 20 +N_loop = 2000000 +colloid_sampling = 10 +coordinates_sampling = 10 do_solvent_io = F -equilibration_loops = 50 +equilibration_loops = 60000 data_filename = lshape_nx6_ny9_xy.h5 data_group = L reaction_radius = 0 link_treshold = 1.35 do_read_links = F polar_r_max = 10 -bulk_rate = 0.02 +bulk_rate = 0.001 +planar_n = 80 80 +planar_size = 24 24 # wall parameters do_ywall = T @@ -43,5 +46,5 @@ do_quaternion = T quaternion_treshold = 1d-13 sigma = 1.5 -epsilon_N = 1.0 5.0 -epsilon_C = 1.0 5.0 +epsilon_C = 1 1 +epsilon_N = 1 1