ProteinDF_bridge

ProteinDF_bridge is a Python library and set of command-line tools that bridge the ProteinDF quantum chemistry engine with common molecular structure formats and other data/packages.

It centers on an in-memory molecular representation (AtomGroup, Atom, Bond) that can be serialized to/from a compact binary format (msgpack, referred to as “brd”) or YAML, and converted to and from external formats such as PDB, Amber prmtop, GROMACS .gro, MOL2, mmCIF, and XYZ.

Contents

• Installation
  • Requirements
  • From source
• Command-line tools
  • Format conversion
  • Structure editing
  • Analysis
  • Development
• proteindf_bridge
  • proteindf_bridge package

Indices and tables

• Index

• Module Index

• Search Page