How-To

• Explicit Solvent
  • Building an Explicit Solvent Model
  • Setting Options
  • Explicit Solvent and Replica Exchange
  • Periodic Boundary Conditions
• How to use parameter sampling
  • Types of parameters
  • Priors
  • Samplers
  • Monte Carlo Steps
  • Puting it together
• How to use peak mapping
  • Overview
  • Creating mappers
  • Adding atom groups
  • Mismatch between the number of peaks and atom groups
  • Using peaks in restraints
  • Sampling assignments