Welcome to QCLObot tutorial’s documentation!

Contents:

• Introduction
  • License
  • Bugs
• Install QCLObot
  • Operating Environments
  • Install
• Setting up calculation model
  • Prepare Oxytocin model
  • Check the model structure
  • Convert PDB file to Bridge format file
  • Create input file for QCLObot
  • Run QCLObot
• explanation of QCLObot YAML File
  • “vars” section
  • “tasks” section
• API for QCLObot
• qclobot package
  • Submodules
  • qclobot.amberobject module
  • qclobot.coloredformatter module
  • qclobot.mdobject module
  • qclobot.process module
  • qclobot.qcatom module
  • qclobot.qccommon module
  • qclobot.qccontrol module
  • qclobot.qcerror module
  • qclobot.qcfragment module
  • qclobot.qcframe module
  • qclobot.qcmodeler module
  • qclobot.qcneutralize module
  • qclobot.qcopt module
  • qclobot.qcorbitaldata module
  • qclobot.qcprotonate module
  • qclobot.taskobject module
  • qclobot.utils module
  • Module contents
• Setting up modeling proteins
  • Prepare Applications
  • Prepare Oxytocin model
  • Create input file for QCLObot-modeler
  • Run QCLObot-modeler
• explanation of QCLObot-modeler YAML File
  • vars section
  • tasks section
• Automated calculation program QCLObot
  • Introduction

Indices and tables

• Index

• Module Index

• Search Page