Supergroups file

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Note: In DoSPT versions before v0.2.1 there is a bug which affects the syntax of the supergroups file. Please update to the latest version to ensure you can use the syntax as detailed below.

The supergroups file contains information on which groups belong to the same thermodynamic component. For instance, in a water+methanol mixture all the water molecules belong to the same supergroup and all the methanol molecules belong to a different supergroup. All the groups within the same supergroup should therefore be identical, i.e., contain the same number and type of atoms, the same symmetry number, equilibrium geometry, etc.

DoSPT will combine the DoS of all the groups which belong to the same supergroup to compute diffusivity, fluidicity and thermodynamic properties.

In the supergroups file all the groups which belong to one supergroup are listed on one line. The syntax allows individual addition with a comma , and fast inclusion for consecutive groups with a dash -.

For example, if groups 1, 4, 10, and 13 to 20 (inclusive) belong to supergroup 1, and the rest (of a total of 20) belong to supergroup 2, the (simplest) corresponding supergroups file is constructed as follows:

1,4,10,13-20
2,3,5-9,11,12