Q-Chem Workshop

Please bring your own laptop for the workshop. Three programs will be used during the workshop: Q-Chem 3.2, Q-Chem User Interafce (QUI) and Avogadro (a free molecular builder/viewer).

For Windows (XP, Vista):

• Get Q-Chem 3.2
• Install Q-Chem 3.2 on Windows
  
• Download QUI for Windows XP Vista
• Install QUI on Windows
• Download Avogadro for Windows

For Mac OS:

• Get Q-Chem 3.2
• Install Q-Chem 3.2 on MAC
• Install QUI on MAC
• Download and install Avogadro for MAC

The QM/MM calculations with CHARMM will be done using the charmming.org webserver. The server requires Java to be installed on your computer:

• Download Java

Tutorial materials:

• Introduction

• Example 1 (basic calculations)

• Example 2 (intermolecular interactions)

• Example 3 (QM/MM method)

• Example 4 (CHARMM/Q-Chem interface)

• Exercises

• PDB files for Q-Chem

• PDB files for CHARMM/Q-Chem