This file describes the interaction between pairs of molecules, i.e. Methane - Methane, Methane - IRMOF1 and IRMOF1 - IRMOF1 in our example. The following example is specific for the map creation. In the molecule - molecule file of your GCMC simulation, you will specify that you want to use a pmap for the Methane - IRMOF1 interaction.
The general form is a follows where each of the keyword column describes differnt options:
Molecule1 Molecule2 COUL/ MAP/ OFF Molecule1 Molecule2 NCOUL/ BASIC/ LJ/ MAP/ OFF
The meaning of the keywords is as follows:
COUL: Columbic interactions
NCOUL: non-Columbic interactions
BASIC: Does a brute force pairwise calculation. The name of the potential model (LJ for Lennard Jonnes in this case) to be used must be specified in the next column if you use this keyword.
MAP: Uses a map to get the potential and forces by interpolating from the pretabulated potential map. For the coulombic case its does the hermite interpolation from an emap file.
OFF: No interaction
The molecule - molecule file for the Methane - IRMOF1 potential map caluclation should look like this:
Methane Methane COUL OFF Methane Methane NCOUL BASIC LJ IRMOF1 Methane NCOUL BASIC LJ FAST IRMOF1 Methane COUL OFF IRMOF1 IRMOF1 NCOUL OFF IRMOF1 IRMOF1 COUL OFFExample of a MOLECULE-MOLECULE INTERACTION FILE
Department of Chemical Engineering,
University of Bath
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