mchem Documentation

M-Chem front-end: convert PDB to SQLite-DB formatted force-field parameters.

Contents:

• Example: Solvate and Parameterize
  • Prerequisites
  • Input PDB requirements
  • Example: Solvate then parameterize
  • What the solvate command does
  • What the convert command does
  • See also
• M-Chem database (.db) format
  • Overview
  • Example file
  • Required system tables
  • Term tables
  • Sample rows (DHFR.db)
  • Writing and reading
  • Implementation notes
  • See also
• Trajectory conversion (trjconv)
  • Command-line usage
  • Python API
  • M-Chem HDF5 trajectory format
  • See also
• API Reference
  • mchem

Indices and tables

• Index

• Module Index

• Search Page