Pinned Repositories
arsenic
Package for consistent reporting of relative free energy results
benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
ConveyorBelt
Python implementation of the conveyor belt scheme.
druglike_conformation_analysis
Ensembler
FE-Benchmarks-Best-Practices
forcebalance-qcarchive
Interface between ForceBalance and QCArchive
openforcefield
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
protein-ligand-benchmark-analysis
dfhahn's Repositories
dfhahn/protein-ligand-benchmark-analysis
dfhahn/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
dfhahn/ConveyorBelt
Python implementation of the conveyor belt scheme.
dfhahn/druglike_conformation_analysis
dfhahn/arsenic
Package for consistent reporting of relative free energy results
dfhahn/benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
dfhahn/Ensembler
dfhahn/FE-Benchmarks-Best-Practices
dfhahn/forcebalance-qcarchive
Interface between ForceBalance and QCArchive
dfhahn/openforcefield
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
dfhahn/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
dfhahn/plb_data
dfhahn/rdkit
The official sources for the RDKit library
dfhahn/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.