Simpatico - Simulation Package for Polymer and Molecular Liquids

Simpatico is a C++ package for Monte Carlo (MC), Molecular Dynamics (MD) and hybrid MD/MC simulations of polymeric and molecular liquids.

Contents:

• 1. About
  • 1.1 Goals
  • 1.2 Capabilities
  • 1.3 Contributors
• 2. User Guide
  • 2.1 Getting the Source Code
  • 2.2 Compiling
  • 2.3 Running a simulation
  • 2.4 Parameter Files
  • 2.5 Command Files
  • 2.6 Configuration Files
  • 2.7 Examples
  • 2.8 Data Analysis
  • 2.9 Run-Time Options
  • 2.10 Restarting
  • 2.11 Multi-System Simulations
  • 2.12 Compile Time Options
• 3. Source Code Overview
  • 3.1 Directory Structure
  • 3.2 Namespaces
  • 3.3 Util namespace
  • 3.4 Simp namespace
  • 3.5 McMd namespace
  • 3.6 DdMd namespace
  • 3.7 Tools namespace
• 4. Extending Simpatico
  • 4.1 Source Files: Directories and Namespaces
  • 4.2 Base Classes
  • 4.3 Build system
  • 4.3 Factory Classes
  • 4.4 Potential Energy Classes
  • 4.5 Sub-Factories
  • 4.7 Modules
• 5. Developer Information
  • 5.1 Build System
  • 5.2 Coding Standards
  • 5.3 Parameter File I/O
  • 5.4 Loops and Iterators
  • 5.5 Data Structures (mcSim and mdSim)
  • 5.6 Unit Tests