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Mesh Continuation Parameters

This section sets parameters for performing mesh continuation runs. This type of continuation is not allowed by the LOCA libraries because the mesh cannot be changed continuously. This type of continuation is useful when computing properties (e.g. potential of mean force) as a function of surface separation.

  • N_runs(int): The number of mesh continuation steps to be performed. Set to 1 to turn off mesh continuation. Mesh continuation is disabled when LOCA continuation is enabled except in the case of binodal calculations where it is permitted to wrap mesh continuation around a LOCA solve.
  • Del_1[](real vector): This vector stores the amount the mesh size will be varied for each run (positive to increase system size, negative to decrease system size). While all the mesh dimensions (x, y, and z) may be changed simultaneously, typically only one dimension is varied at a time.
  • Plane_new_nodes(int): Mesh continuation involves changing the mesh size by insertion or deletion of plane(s) of nodes. The orientation of the new plane(s) of nodes must be indicated. The options are: yz-plane (0), xz-plane (1), and xy-plane (2).
  • Pos_new_nodes(int): This parameter controls where new nodes are added (or where nodes are deleted) from the domain. Options allow of the addition or deletion of plane(s) of nodes from one of three positions: left-bottom-back side (-1), center of box (0), or right-top-front side (1).