Welcome to FFGenOpt’s documentation!

FFGenOpt is a genetic algorithm for automatic MD forcefield parameter refinement implemented in python. It targets quantum mechanical normal modes and frequencies and tunes the input classical molecular dynamics force field so that the normal modes in the MM and QM set match each other.

To get a quick rundown on the refinement procedure, you can take a look at the Tutorial, explaining the process for generating parameters for trifluoroacetate.

Contents:

• Quantum Mechanics Setup
  • Initial Coordinates
  • QM Calculation
• Generating Initial Force Fields
  • Non-polarizable parameters
  • Polarizable parameters
• Using FFGenOpt
  • Defining Force Constants
  • Starting FFGenOpt

Indices and tables

• Index

• Module Index

• Search Page