schrodinger.application.mcpro.mc module¶
Monte Carlo panel.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.mcpro.mc.
DrawMcPanel
(master)¶ See initiator docstring.
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getSystemOpt
()¶ Overloaded method to return current systemOpt value
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initEntry
(variable, init)¶ Method to initialize entryfields at their default values
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mcSolvDep
(isolv)¶ Function to enable the solvent panel to set dependencies on the mc panel (1) Remove NVT/NPT option (2) pack_forget() solvent-only stage isolv = 0 All options viewed isolv = 2 Remove (1) isolv = 3,4 Remove (1) and (2) isolv = 1 isn’t valid for FEP
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reset
()¶ Method to reset GUI
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setDefaults
()¶ Method to set defaults
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settings
()¶ method to return a dictionary of job settings by name used in mcpro_driver.py
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