updated notebook for librism

2AUK · Mar 14, 2024 · 89b6131 · 89b6131
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diff --git a/examples/toml_generation/final.toml b/examples/toml_generation/final.toml
@@ -3,22 +3,22 @@ temp = 298.15
 kT = 1.0
 kU = 0.00198720414667
 charge_coeff = 167101.0
-npts = 16384
-radius = 20.48
+npts = 1024
+radius = 10.24
 lam = 1
 
 [params]
 potential = "LJ"
 closure = "KH"
 IE = "DRISM"
 solver = "MDIIS"
-picard_damping = 0.05
-mdiis_damping = 0.4
+picard_damping = 0.1
+mdiis_damping = 0.7
 depth = 12
 itermax = 10000
 tol = 1e-7
 diel = 78.4
-adbcor = 1.475
+adbcor = 1.0
 
 [solvent]
 nsv = 5