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COMPUTATIONAL CHEMISTRY TRAINING COURSE

Held in Collaboration with CCP5


Powerpoint slides from the lectures

Day 1 : Wednesday 11th April
11:00 - 11:15 Introduction to the Course
11:15 - 12:00 L1 Introduction to Quantum Chemistry
12:00 - 13:00 LUNCH
13:00 - 14:00 L2 Quantum Chemistry with GAMESS-UK ­ Basics
14:00 - 14:30 COFFEE
14:30 - 15:00 L3 The CCP1 GUI
15:00 - 16:00 L4 ChemShell and QM/MM Modelling
16:00 - 18:00 P1 practical session (ChemShell and/or GAMESS­UK)

Day 2: Thursday 12th April
09:30 - 10:30 L5 Hybrid QM/MM coupling options in ChemShell
10:30 - 11:00 COFFEE
11:00 - 12:00 L6 Dynamics and geometry optimization with ChemShell
12:00 - 13:00 LUNCH
13:00 - 14:30 L7 Quantum Chemistry with GAMESS-UK - Advanced
14:30 - 17:30 P2 practical session (ChemShell and/or GAMESS-UK)

Day 3: Friday 13th April
09:45 - 10:45 L8 The DL_POLY packages
10:45 - 11:00 L9 DL_POLY SPME
11:00 - 11:30 COFFEE
11:30 - 12:00 L10 DL_POLY_3: Additional Functionality and experiences
12:00 - 13:00 LUNCH
13:00 - 16:30 P3 DL_POLY practical session
 
 
   
 
 
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