DoMD
Manual:
Preface and Disclaimer
Introduction
Installation Guide
Running the Examples
Component of Code
Wrapped functions
Input Configuration and File Format
S-CGFG Algorithm
Force Field Assignment
Custom Force Field Construction
Tutorials:
Linear Polymer (examples/pi)
Brush Polymer (examples/spes_brush)
Crosslinked Networks (examples/spes_network)
Lipid Membranes & Protein-Loaded NPs (examples/aunps)
Core-Shell Nanoparticles (examples/core_shell_nps)
API Reference:
domd_cgbuilder package
domd_database package
domd_forcefield package
Subpackages
domd_forcefield.gaff package
domd_forcefield.oplsaa package
Subpackages
Submodules
domd_forcefield.oplsaa.database module
domd_forcefield.oplsaa.ml module
domd_forcefield.oplsaa.opls module
domd_forcefield.oplsaa.opls_db module
domd_forcefield.oplsaa.opls_types module
Module contents
Submodules
domd_forcefield.charge_model module
domd_forcefield.forcefield module
domd_forcefield.functions module
Module contents
domd_topology package
domd_xyz package
misc package
DoMD
domd_forcefield package
domd_forcefield.oplsaa package
domd_forcefield.oplsaa.ml_functions package
View page source
domd_forcefield.oplsaa.ml_functions package
Submodules
domd_forcefield.oplsaa.ml_functions.models module
Module contents