Welcome to Implicit_Solvent_DDM’s documentation!¶
Implicit_Solvent_DDM is a command-line interface for performing absolute binding free energy calculations. Currently, it supports only AMBER force fields and file formats .parm7 and .mol2.
Getting Started¶
Getting Started
Examples¶
Software Documentation¶
Software Documentation
- API Documentation
- implicit_solvent_ddm.implicit_ddm_workflow
- implicit_solvent_ddm.workflow_phases
- implicit_solvent_ddm.setup_simulations
- implicit_solvent_ddm.runner.IntermidateRunner
- implicit_solvent_ddm.run_endstate
- implicit_solvent_ddm.config
- implicit_solvent_ddm.matrix_order.CycleSteps
- implicit_solvent_ddm.adaptive_restraints
- implicit_solvent_ddm.alchemical
- implicit_solvent_ddm.mdin
- implicit_solvent_ddm.mdout
- implicit_solvent_ddm.pandasmbar
- implicit_solvent_ddm.postTreatment
- implicit_solvent_ddm.restraint_helper
- implicit_solvent_ddm.restraints
- implicit_solvent_ddm.simulations
- Updates and Changelog
- Version 1.1.2 - Critical GPU Bug Fixes
- Version 1.1.1 - GPU Acceleration Support
- Version 1.0.0 - Initial Stable Release
- About this package