CHARM - Training

Overview - CHARMm Training

This course provides an overview of the simulations engine CHARMm that is used for molecular mechanics and molecular dynamics calculations on biological systems. The course is designed to take the student through the basics of CHARMm, understanding the data- flow and command language, and provides some practical examples. Force fields used in CHARMm will also be discussed.

On completion of the 2-Day workshop the user will have covered:

• CHARMm both in standalone mode and through the Discovery Studio interface.
• The methodologies used in molecular mechanics and molecular dynamics calculations.
• Specific modules discussed in this workshop are limited and include CHARMm Decipher and CFF.
  

Sample Agenda

Day 1

• 9:00 - 9:45: Welcome and Administrative Announcements / Introduction to CHARMm (Lecture)
• 9:45 - 10:00: Break
• 10:00 - 10:45: CHARMm Basics (Lecture)
• 10:45 - 12:00: CHARMm Basics (Hands-On Exercises)
• 12:00 - 1:00: Lunch
• 1:00 - 1:45: Preparing Models (Lecture)
• 1:45 - 3:00: Preparing Models (Hands-on Exercises)
• 13:00 - 4:00: Running Energy Calculations (Lecture)
• 14:00 - 5:00: Running Energy Calculations (Hands-on Exercises)

Day 2

• 9:00 - 10:00: Molecular Dynamics (Lecture)
• 10:00 - 11:00: Molecular Dynamics (Hands-On Exercises)
• 11:00 - 12:00: Constraints and Solvation (Lecture)
• 12:00 - 1:00: Lunch
• 1:00 - 3:00: Constraints and Solvation (Hands-On Exercises)
• 3:00 -4:00: Analysis and Miscellany (Lecture)
• 4:00- 5:00: Analysis and Miscellany (Hands-On Exercises)