Force fields

BiochemicalAlgorithms.update!Function

Update the internal data structures of the force field when the system changes (e.g., through coordinate updates)

Please note that changes to the options or the topology require a call to setup!prior to the call to$update!$``.

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BiochemicalAlgorithms.read_ball_ini_fileFunction
read_ball_ini_file(path::String; ...) -> BALLIniFile
read_ball_ini_file(
    path::String,
    T;
    cleanup_keys
) -> BALLIniFile

Read a file in BALL's old Ini file format and return it as a BALLIniFile.

If cleanup_keys is set to true (the default), keys into the Ini sections are simplified (e.g., ver:version becomes version, key:I becomes I, ...).

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