3. How to Use ABCrystal

abcrystal supports the global optimization of atomic and molecular crystal described by CHARMM force field. In this section, we will show how to use ABCrystal to do crystal structure predictions.

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Contents:

• 3.1. CHARMM Force Field
• 3.2. Example: CO2 Crystal
  • 3.2.1. Run the Search
  • 3.2.2. Check the Output
  • 3.2.3. Visualization of Structures
  • 3.2.4. DFT Calculations