Contents:

• ParaMol
  • Overview
  • About
• Installation
  • Quick Install
  • Source Code
• Library Documentation
  • ParaMol.System subpackage
  • ParaMol.Force_field subpackage
  • ParaMol.Tasks subpackage
  • ParaMol.Objective_function subpackage
  • ParaMol.Parameter_space subpackage
  • ParaMol.Optimizers subpackage
  • ParaMol.QM_engines subpackage
  • ParaMol.MM_engines subpackage
  • ParaMol.Utils subpackage
• Examples
  • Example 1: A simple, trivial example - Parametrization of the carbon monoxide bond
  • Example 2: RESP charge fitting of aniline
  • Example 3: Example of adaptive parametrization using caffeine
  • Example 4: Example of atom-type symmetry-constrained parametrization using aspirin
  • Example 5: Example of torsional scan using a norfloxacin analog
  • Example 6: Example of how to restart a calculation
  • Example 7: Example of multiple system parametrization
• ParaMol Settings
  • Examples of how to change ParaMol settings
  • Input Parameters
• File Specifications
  • ParaMol Force Field (.ff) file
  • NetCDF File Specification
• Change Log
  • Version 1.1.0
  • Version 1.0.2
  • Version 1.0.1
  • Version 1.0.0

Indices and tables

• Index

• Module Index

• Search Page