MacroModel Single Point Energy

Options

Include Log in output

Include the Macromodel log in the output data table

High-throughput mode

High-throughput mode runs all structures at once (as opposed to running the script for each row). This is typically faster and is set on by default. If high-throughput mode is OFF and if an input row has grouped CTs, then by default High-throughput mode is still used for that particular row.

Force Field

Available force fields: MM2, MM3, AMBER, OPLS, AMBER94, MMFF, MMFFs, OPLS_2005 (default)

Solvent

Available Solvents: None (i.e. vacuum), CHCl3, Water and Octanol

Electrostatic treatment

Force field defined (default), distance dependent, constant dielectric

Dielectric constant

defaults to 1.0

Parameter flow variables

Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: MmodSPE
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option from command line, just specify the option_name and the value as _off_ through the flow variable.

To pick the value from a column in the input table, specify the option_name and the value as :column_name: through the flow variable. Any column other than String, Integer and Double types will be written to a file and the file name is added as the option value.

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