update parameter files

pdebuyl-lab · May 23, 2019 · e92c847 · e92c847
1 parent 7c6d137
commit e92c847
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Showing 4 changed files with 50 additions and 38 deletions.
diff --git a/parameter_files/l69xy_h.p b/parameter_files/l69xy_h.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 = 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
 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
@@ -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
@@ -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 = 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 = 0.01
+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
@@ -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