Force fields
BiochemicalAlgorithms.update! — FunctionUpdate 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$update!$``.
BiochemicalAlgorithms.read_ball_ini_file — Functionread_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, ...).