Pinned Repositories
alchemical-transfer-method
Simulation input files for the paper Alchemical Transfer Approach to Absolute Binding Free Energy Estimation.
ATM-relative-binding-free-energy-paper
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
femodel-tf-optimizer
Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
openmm-atmmetaforce-plugin
An OpenMM plugin that implements the Alchemical Transfer Potential
openmm_agbnp_plugin
An OpenMM plugin implementing the AGBNP implicit solvent model
openmm_sdm_plugin
OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
openmm_sdm_workflow
Example of the use of the single-decoupling method setup workflow
receptor-hopping
Simulation input files for the paper "Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations"
water-droplet-hydration
A repository of simulation files for water-droplet and solute complexes.
Gallicchio-Lab's Repositories
Gallicchio-Lab/AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Gallicchio-Lab/openmm-atmmetaforce-plugin
An OpenMM plugin that implements the Alchemical Transfer Potential
Gallicchio-Lab/openmm_agbnp_plugin
An OpenMM plugin implementing the AGBNP implicit solvent model
Gallicchio-Lab/receptor-hopping
Simulation input files for the paper "Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations"
Gallicchio-Lab/alchemical-transfer-method
Simulation input files for the paper Alchemical Transfer Approach to Absolute Binding Free Energy Estimation.
Gallicchio-Lab/openmm_sdm_workflow
Example of the use of the single-decoupling method setup workflow
Gallicchio-Lab/water-droplet-hydration
A repository of simulation files for water-droplet and solute complexes.
Gallicchio-Lab/alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
Gallicchio-Lab/ATM-relative-binding-free-energy-paper
Gallicchio-Lab/diffnet-tf
Extended DiffNet implementation with TensorFlow 2
Gallicchio-Lab/openmm_sdm_plugin
OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
Gallicchio-Lab/femodel-tf-optimizer
Maximum likelihood estimation with TensorFlow of the parameters of an analytical model of alchemical molecular binding
Gallicchio-Lab/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Gallicchio-Lab/SAMPL9
Gallicchio-Lab/SAMPL9-bCD
A place where to share SAMPL9 bCD challenge input files etc.
Gallicchio-Lab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Gallicchio-Lab/analytical-model-transfer
Analytical model of coupling with corresponding data and optimized parameters to construct analytical model of transfer.
Gallicchio-Lab/ATM_MerckSet
The structural and input files for ATM RBFE on Mecrk Dataset
Gallicchio-Lab/femto
A comprehensive toolkit for predicting free energies
Gallicchio-Lab/openmm-atmmetaforce-plugin-feedstock
A conda-smithy repository for openmm-atmmetaforce-plugin.
Gallicchio-Lab/openmm-hip
Gallicchio-Lab/self-rbfe
Simulation Input files for self-RBFE project