meld.system

Module for interacting with MELD systems.

The primary classes are:

The main classes to build a system are:

There are a few options for how to couple the temperature to the value of alpha:

Modules

meld.system.amber

A module to read Amber parmtop and crd files

meld.system.builders

meld.system.indexing

Look up atom and residue indices.

meld.system.mapping

Module to handle sampling the mappings of peaks to atom indices

meld.system.meld_system

A module to define MELD Systems

meld.system.montecarlo

A module to implement basic Monte Carlo moves.

meld.system.options

Module to handle options for a MELD run

meld.system.param_sampling

meld.system.patchers

meld.system.pdb_writer

Module for PDB output

meld.system.restraints

Implements all of the restraints available in MELD.

meld.system.scalers

meld.system.state

A module to define the SystemState

meld.system.temperature

Module to handle temperature scaling