isotest.in

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

% Emacs should use -*- KeyVal -*- mode.

surf<TriangulatedImplicitSurface>: (
    % TriangulatedSurface
    verbose = yes
    debug = no
    integrator<GaussTriangleIntegrator>: (
         n = 7
      )
    % TriangulatedImplicitSurface
    volume<SphereShape>: (
        origin = [ 0.0 0.0 0.0 ]
        radius = 1.0
      )
    resolution = 0.25
    remove_short_edges = yes
    remove_slender_triangles = yes
    short_edge_factor = 0.4
    slender_triangle_factor = 0.2
    order = 3
    initialize = yes
  )