Tina Düren

Research Group

  • Home
  • Research
  • People
  • Publications
  • Teaching
  • Contact

 


Department of Chemical Engineering, University of Bath

Music links

  • Next: The atom atom file
  • Previous: The molecule file
  • Music pages at Northwestern
  • Music documentation at Northwestern
  • Back to main research page

Music Tutorial - The intramolecular interaction file

This file tells MUSIC which interactions it has to take into account for each molecule:

Intra: IRMOF1
Intra: Methane
Intra: Butane BENDING TORSION

 In this example, butane is treated as a flexible molecule and bond bending and torsion are taken into account. Other keywords that you might need: INTRAPAIR for intermolecular interaction (usually for LJ spheres that are four or more LJ spheres apart.

An example of a intramolecular interactions file .

Department of Chemical Engineering, University of Bath
Copyright (c) 2015 Tina Düren. All rights reserved. Design by FCT.