From 9af4875558ce685d7bba063220434f8d13e76ca7 Mon Sep 17 00:00:00 2001 From: martinachondo Date: Mon, 17 Jun 2024 12:12:04 -0400 Subject: [PATCH] default values --- xppbe/Mesh/Mesh.py | 6 +++--- xppbe/Simulation.yaml | 4 ++-- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/xppbe/Mesh/Mesh.py b/xppbe/Mesh/Mesh.py index c682d46..f88fd55 100644 --- a/xppbe/Mesh/Mesh.py +++ b/xppbe/Mesh/Mesh.py @@ -99,10 +99,10 @@ def __init__(self, molecule, mesh_properties, simulation='Main', path='', save_p self.mesh_properties = { 'density_mol': 10, - 'density_border': 4, + 'density_border': 0.5, 'percentage_surf_mesh': 1.0, - 'vol_max_interior': 0.04, - 'vol_max_exterior': 0.1, + 'vol_max_interior': 0.06, + 'vol_max_exterior': 0.6, 'percentage_vol_mesh': 1.0, 'dx_experimental': 1.0, 'N_pq': 1, diff --git a/xppbe/Simulation.yaml b/xppbe/Simulation.yaml index 4e39c40..54ffa65 100644 --- a/xppbe/Simulation.yaml +++ b/xppbe/Simulation.yaml @@ -19,12 +19,12 @@ mesh_properties: vol_max_interior: 0.06 vol_max_exterior: 0.6 density_mol: 10 - density_border: 3 + density_border: 0.5 dx_experimental: 0.8 N_pq: 1 G_sigma: 0.04 mesh_generator: msms - dR_exterior: 3 + dR_exterior: 4 center_pqr: false # Phi ENS method