Package desmond

Desmond-related modules.

The mdkey and mdc modules are just for the Desmond Panel.

Submodules

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schrodinger.application.desmond.ana: Tools for various Desmond-related analyses.
schrodinger.application.desmond.antlr3: @package antlr3 @brief ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.compat: Compatibility stuff
- schrodinger.application.desmond.antlr3.constants: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.debug
- schrodinger.application.desmond.antlr3.dfa: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.dottreegen: @package antlr3.dottreegenerator @brief ANTLR3 runtime package, tree module
- schrodinger.application.desmond.antlr3.exceptions: ANTLR3 exception hierarchy
- schrodinger.application.desmond.antlr3.extras: @package antlr3.dottreegenerator @brief ANTLR3 runtime package, tree module
- schrodinger.application.desmond.antlr3.main: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.recognizers: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.streams: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.tokens: ANTLR3 runtime package
- schrodinger.application.desmond.antlr3.tree: @package antlr3.tree @brief ANTLR3 runtime package, tree module
- schrodinger.application.desmond.antlr3.treewizard: @package antlr3.tree @brief ANTLR3 runtime package, treewizard module
schrodinger.application.desmond.autopartition: A module to provide multiset partition, combination and processor topology decomposition.
schrodinger.application.desmond.cmj: This module provides fundamental facilities for writing a multisim driver script, for writing multisim concrete stage classes, and for dealing with protocol files.
schrodinger.application.desmond.cms: Classes and functions for dealing with *.cms files.
schrodinger.application.desmond.config: Utilities for handling Desmond config files.
schrodinger.application.desmond.cwidget: Widgets used mainly in Desmond and MCPRO+ panels.
schrodinger.application.desmond.destro
schrodinger.application.desmond.energygroup: Module for calculating and retriving energy components from Desmond's vrun program.
schrodinger.application.desmond.enhanced_sampling
- schrodinger.application.desmond.enhanced_sampling.FcnTypes
- schrodinger.application.desmond.enhanced_sampling.mexpLexer
- schrodinger.application.desmond.enhanced_sampling.mexpParser
schrodinger.application.desmond.enhsamp
schrodinger.application.desmond.envir: Commonly used Desmond environment variables.
schrodinger.application.desmond.fep_gui: A FEP setup panel that supports both the Desmond and the MCPRO+ simulation engines.
schrodinger.application.desmond.fepana: Tools for various FEP-related analyses.
schrodinger.application.desmond.ffiostructure: The central interface for reading and editing Maestro format chemical sructures with force field data.
schrodinger.application.desmond.framesettools
schrodinger.application.desmond.gaussian_filter: Create and filter 3D histogram with gaussian function.
schrodinger.application.desmond.gchart: Tools for using google chart.
schrodinger.application.desmond.generictrajectory: The generic trajectory module provides an interface to the unified trajectory reader object.
schrodinger.application.desmond.gui: GUI code for the Desmond panels.
schrodinger.application.desmond.guide: A primitive workflow widget called Guide.
schrodinger.application.desmond.icon: Various panels for FEP calculations for Desmond applications.
schrodinger.application.desmond.maestro: A collection of numerous useful functions and classes for working with Maestro.
schrodinger.application.desmond.mdkey: Functions for initializing, reading, and writing Desmond parameters.
schrodinger.application.desmond.measurement: A class for simple arithmetic with uncertainty.
schrodinger.application.desmond.meta: Module for all metadynamics backend functionality
schrodinger.application.desmond.mplchart: Tools for using matplotlib charts.
schrodinger.application.desmond.multisimstartup: Multisim startup script.
schrodinger.application.desmond.periodicfix
schrodinger.application.desmond.picklejar: Facilities for pickling objects that are otherwise uneasy to pickle, e.g., class attributes.
schrodinger.application.desmond.predict_remd_temp: A script for predicting temperature profile for REMD simulations.
schrodinger.application.desmond.remd: Utilities for REMD.
schrodinger.application.desmond.repair_cms: Collection of modules to repair structures to be used for desmond simulation
schrodinger.application.desmond.simulation_block_data: Block data calculation script.
schrodinger.application.desmond.simulation_block_test: Block data analysis script.
schrodinger.application.desmond.stage: Various multisim concrete stage classes.
schrodinger.application.desmond.struc: A collection of miscellaneous molecular-structure-related functions.
schrodinger.application.desmond.system_builder_inp: A script to create a system builder input file.
schrodinger.application.desmond.system_builder_util: The script truncates protein beyond truncate_distance from ligand atoms, restrain remaining protein heavy atoms beyond restrain_distance from ligand atoms, and solvate it by solvent_buffer distance.
schrodinger.application.desmond.systype: Facilities for detecting type of model systems.
schrodinger.application.desmond.table: A table widget.
schrodinger.application.desmond.util: Utility functions and classes that may make your coding life easier and cleaner.

Variables

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__package__ = None
hash(x)