Keyword Reference
Keyword Reference
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Keyword Reference

General Keywords

General keywords are simple keywords that take single items of data as arguments.

name

Syntax:

  • name "name of forcefield"

Sets the name of the forcefield as it appears in the program.

For example:

name "Test Forcefield"

sets the name of the forcefield to "Test Forcefield".

units

Syntax:

  • units energyunit

Specifies the units of energy used for energetic forcefield parameters. Any energetic parameters specified in the forcefield are converted from the units specified here into the internal units of energy once loading of the forcefield has completed.

For example:

units kcal

indicates that any energetic values supplied in the forcefield are in kilocalories per mole.

[Note]See also:
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Liu, Wu & Wang's United-Atom Ionic Liquids Forcefield (lww-il.ff) Home Block Keywords