Tina Düren

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Department of Chemical Engineering, University of Bath

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Molecule-Molecule interaction file for GCMC simulation

The molecule - molecule file describes the interaction between pairs of molecules, i.e. Methane - Methane, Methane - IRMOF1 and IRMOF1 - IRMOF1 in our example. In the molecule - molecule file of your GCMC simulation, you will specify that you want to use a pmap for the Methane - IRMOF1 interaction to speed up the calculations of the solid-fluid interactions.

The general form is a follows where each of the keyword column describes differnt options: 
 
Molecule1     Molecule2     COUL/          BASIC/         LJ/
                                         NCOUL/         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 GCMC simulation should look like this (you specify that the pmap that you calculated previously should be used for the Methane - IRMOF1 interaction):
  
Methane		Methane		COUL	OFF   
Methane		Methane		NCOUL	BASIC	LJ  

IRMOF1		Methane		NCOUL	MAP@IRMOF1 FAST Methane@PMAP@IRMOF1.Methane.pmap     
IRMOF1		Methane		COUL	OFF

IRMOF1		IRMOF1		NCOUL	OFF
IRMOF1		IRMOF1		COUL	OFF
An example of MOLECULE-MOLECULE INTERACTION FILE

Department of Chemical Engineering, University of Bath
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