MUSIC Tutorial

Atom file

This file describes the "atoms" used in the simulation. An atom is an entity that is represented by a single Lennard Jones sphere in the simulation. This could either be a single atom such as zinc or carbon in the IRMOF1 framework or - as we use the united atom approach - CH4 or CH3 (if we simulate ethane). As methane is described by a single Lennard Jones sphere, both an atom and a molecule file have to be defined for CH4. You should store all your atom files in one central directory, which you specify in your environment file.

##### Basic Atom Information

Atom_Name: Methane
Atom_Symbol: CH4 Atom_SS_Charge: 0.0 *
Atom_SZ_Charge: 0.0 *
Atom_Mass: 16.0
Atom_Valency: 0 *

* These lines are not used but should be kept as they are here.

An example of ATOM FILE