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
• 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 following software will be needed for calculations on a GPU server :

• Get and install PuTTY

Tutorial materials:

• Introduction

• Example 1 (Basic calculations)

• Example 2 (Advanced calculations)

• Example 3 (Intermolecular interactions)

• Example 4 (QM/MM method)

• Example 5 (Q-Chem with GPU)

• Exercises

• PDB files for Q-Chem