Specifying Atom Sets / -> Moloc Home

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General Remarks

number leaving purpose current

Direct Specification

Various structural elements can be added to (left-hand mouse button) or removed from (middle mouse button) the current set by picking appropriate elements:

Distance Criteria

Boolean Manipulations

When choosing a boolean option a list of current sets will be presented. All atoms occurring in one of the specified sets will be used as a partner set for the current one in one of the following operations:

Set Handling

The following set-handling options are provided:

Working with a Single Entry

If a single entry is specified (option n, pick it) additional specification modes become meaningful, namely specification by atom name (option n) or by atom type (option t). For these two options the toggle (+/-) indicates whether the specified atoms should be added to or removed from the set.

If the entry is a polymer, an additional option p leads into a new menu with the following options: